Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4532. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionState s\react_gauche3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.17465 -2.36191 3.91119 H 1.32227 -1.39414 4.34309 H 0.90728 -3.18905 4.5351 C 1.32515 -2.54362 2.57669 H 1.17753 -3.51139 2.14479 C 1.70997 -1.35316 1.67873 H 2.57922 -1.60376 1.10733 H 1.91811 -0.499 2.28864 C 0.54415 -1.03138 0.72536 H 0.31721 -1.89469 0.13536 H 0.82223 -0.2228 0.0821 C -0.69526 -0.63082 1.54695 H -0.86324 -1.07113 2.50758 C -1.57392 0.27743 1.05745 H -1.41127 0.72114 0.09747 H -2.43326 0.55177 1.63292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 126.08 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 6.08 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -113.92 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -53.92 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -173.92 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 66.08 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.36 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -178.36 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 61.64 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 61.64 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -58.36 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -178.36 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -178.36 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 61.64 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.36 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -32.55 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 147.45 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 87.45 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -92.55 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -152.55 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 27.45 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174648 -2.361909 3.911191 2 1 0 1.322271 -1.394141 4.343086 3 1 0 0.907276 -3.189045 4.535096 4 6 0 1.325153 -2.543619 2.576689 5 1 0 1.177530 -3.511387 2.144794 6 6 0 1.709969 -1.353161 1.678733 7 1 0 2.579221 -1.603762 1.107331 8 1 0 1.918106 -0.499000 2.288641 9 6 0 0.544152 -1.031378 0.725358 10 1 0 0.317209 -1.894685 0.135360 11 1 0 0.822227 -0.222804 0.082099 12 6 0 -0.695259 -0.630821 1.546951 13 1 0 -0.863238 -1.071132 2.507580 14 6 0 -1.573917 0.277429 1.057452 15 1 0 -1.411268 0.721143 0.097471 16 1 0 -2.433261 0.551766 1.632923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.226337 3.477640 4.130145 2.148263 2.584589 8 H 2.579889 2.318845 3.647559 2.148263 3.105418 9 C 3.509612 3.718202 4.393346 2.514809 2.926843 10 H 3.900052 4.354958 4.623984 2.719772 2.718769 11 H 4.400218 4.447256 5.351169 3.444140 3.898170 12 C 3.476039 3.531495 4.247545 2.966686 3.487466 13 H 2.790916 2.872259 3.425069 2.638570 3.201749 14 C 4.760729 4.688011 5.501525 4.320996 4.807068 15 H 5.544063 5.474661 6.352774 4.928813 5.367283 16 H 5.166916 5.023501 5.794434 4.959615 5.459766 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.479126 3.024472 1.070000 0.000000 11 H 2.148263 2.458693 2.479126 1.070000 1.747303 12 C 2.514809 3.444140 2.719772 1.540000 2.148263 13 H 2.718074 3.754320 2.848008 2.271265 2.774730 14 C 3.718699 4.559597 3.783239 2.511867 3.024019 15 H 4.067585 4.727473 4.168298 2.699859 3.135543 16 H 4.560395 5.481562 4.524210 3.492135 3.974029 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.073014 1.070000 0.000000 14 C 2.634967 1.355200 2.103938 0.000000 15 H 2.424824 2.107479 3.053066 1.070000 0.000000 16 H 3.688254 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.174205 -1.019621 0.155335 2 1 0 1.941648 -1.272802 1.168605 3 1 0 2.818606 -1.652818 -0.417996 4 6 0 1.655389 0.100263 -0.404359 5 1 0 1.887946 0.353444 -1.417629 6 6 0 0.727933 1.011594 0.420808 7 1 0 1.102640 2.013642 0.400925 8 1 0 0.693556 0.663662 1.432076 9 6 0 -0.689342 0.981487 -0.180876 10 1 0 -0.650657 1.302254 -1.200931 11 1 0 -1.326855 1.636729 0.375124 12 6 0 -1.244754 -0.453342 -0.114668 13 1 0 -0.580269 -1.287018 -0.206022 14 6 0 -2.572224 -0.663730 0.058902 15 1 0 -3.241610 0.165946 0.150882 16 1 0 -2.952248 -1.662948 0.104119 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7789384 2.0123378 1.6800682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7174775893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723128. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682486203 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18047 -11.17056 -11.16674 -11.16518 -11.16304 Alpha occ. eigenvalues -- -11.15473 -1.09605 -1.03655 -0.97181 -0.85735 Alpha occ. eigenvalues -- -0.76758 -0.75437 -0.64798 -0.63238 -0.60483 Alpha occ. eigenvalues -- -0.59163 -0.54928 -0.52636 -0.50521 -0.47647 Alpha occ. eigenvalues -- -0.46498 -0.35885 -0.34537 Alpha virt. eigenvalues -- 0.16881 0.19347 0.29392 0.29817 0.30777 Alpha virt. eigenvalues -- 0.31494 0.33127 0.35857 0.36922 0.37391 Alpha virt. eigenvalues -- 0.38845 0.39353 0.43995 0.48681 0.51204 Alpha virt. eigenvalues -- 0.56994 0.57906 0.87179 0.89529 0.94519 Alpha virt. eigenvalues -- 0.96388 0.98496 1.01206 1.02184 1.03353 Alpha virt. eigenvalues -- 1.06928 1.09754 1.10265 1.10677 1.14654 Alpha virt. eigenvalues -- 1.18239 1.20113 1.30340 1.31758 1.35470 Alpha virt. eigenvalues -- 1.36373 1.38302 1.39871 1.40863 1.44281 Alpha virt. eigenvalues -- 1.45480 1.47166 1.61878 1.65942 1.67852 Alpha virt. eigenvalues -- 1.74034 1.80197 2.02569 2.08312 2.27233 Alpha virt. eigenvalues -- 2.50873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220048 0.399378 0.393473 0.529371 -0.038281 -0.086323 2 H 0.399378 0.458516 -0.018694 -0.053022 0.001922 -0.001923 3 H 0.393473 -0.018694 0.464249 -0.051714 -0.001225 0.002689 4 C 0.529371 -0.053022 -0.051714 5.306981 0.397196 0.283771 5 H -0.038281 0.001922 -0.001225 0.397196 0.442965 -0.031283 6 C -0.086323 -0.001923 0.002689 0.283771 -0.031283 5.445552 7 H 0.001521 0.000068 -0.000061 -0.044606 -0.000432 0.388559 8 H 0.001156 0.002147 0.000094 -0.047168 0.001688 0.392181 9 C 0.001044 0.000049 -0.000085 -0.096984 0.000262 0.239557 10 H 0.000153 0.000005 0.000002 -0.001771 0.001298 -0.046517 11 H -0.000071 -0.000001 0.000001 0.003887 -0.000028 -0.038698 12 C -0.001655 0.000133 0.000008 -0.007724 0.000136 -0.089410 13 H 0.003495 0.000094 0.000122 0.005192 0.000153 -0.003596 14 C 0.000097 0.000003 0.000000 0.000272 -0.000004 0.002423 15 H -0.000001 0.000000 0.000000 -0.000004 0.000000 0.000001 16 H 0.000001 0.000000 0.000000 0.000001 0.000000 -0.000075 7 8 9 10 11 12 1 C 0.001521 0.001156 0.001044 0.000153 -0.000071 -0.001655 2 H 0.000068 0.002147 0.000049 0.000005 -0.000001 0.000133 3 H -0.000061 0.000094 -0.000085 0.000002 0.000001 0.000008 4 C -0.044606 -0.047168 -0.096984 -0.001771 0.003887 -0.007724 5 H -0.000432 0.001688 0.000262 0.001298 -0.000028 0.000136 6 C 0.388559 0.392181 0.239557 -0.046517 -0.038698 -0.089410 7 H 0.494717 -0.021308 -0.044941 -0.001047 -0.001668 0.004150 8 H -0.021308 0.484081 -0.043722 0.003242 -0.001192 -0.000285 9 C -0.044941 -0.043722 5.463370 0.383518 0.392938 0.274411 10 H -0.001047 0.003242 0.383518 0.503037 -0.021983 -0.047469 11 H -0.001668 -0.001192 0.392938 -0.021983 0.482801 -0.045640 12 C 0.004150 -0.000285 0.274411 -0.047469 -0.045640 5.317026 13 H 0.000083 0.000607 -0.032209 0.001082 0.001681 0.391334 14 C -0.000042 0.000239 -0.084325 -0.001039 0.000164 0.535105 15 H 0.000000 0.000010 -0.001387 0.000251 0.001689 -0.053882 16 H 0.000001 -0.000004 0.002641 -0.000063 0.000060 -0.051747 13 14 15 16 1 C 0.003495 0.000097 -0.000001 0.000001 2 H 0.000094 0.000003 0.000000 0.000000 3 H 0.000122 0.000000 0.000000 0.000000 4 C 0.005192 0.000272 -0.000004 0.000001 5 H 0.000153 -0.000004 0.000000 0.000000 6 C -0.003596 0.002423 0.000001 -0.000075 7 H 0.000083 -0.000042 0.000000 0.000001 8 H 0.000607 0.000239 0.000010 -0.000004 9 C -0.032209 -0.084325 -0.001387 0.002641 10 H 0.001082 -0.001039 0.000251 -0.000063 11 H 0.001681 0.000164 0.001689 0.000060 12 C 0.391334 0.535105 -0.053882 -0.051747 13 H 0.422379 -0.036773 0.001831 -0.001075 14 C -0.036773 5.217971 0.399773 0.394808 15 H 0.001831 0.399773 0.467745 -0.019358 16 H -0.001075 0.394808 -0.019358 0.467153 Mulliken charges: 1 1 C -0.423408 2 H 0.211324 3 H 0.211141 4 C -0.223679 5 H 0.225632 6 C -0.456908 7 H 0.225007 8 H 0.228233 9 C -0.454136 10 H 0.227303 11 H 0.226061 12 C -0.224493 13 H 0.245601 14 C -0.428672 15 H 0.203332 16 H 0.207659 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000942 4 C 0.001953 6 C -0.003667 9 C -0.000772 12 C 0.021109 14 C -0.017680 Electronic spatial extent (au): = 759.5398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2422 Y= 0.3761 Z= -0.0733 Tot= 0.4533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3132 YY= -37.1925 ZZ= -39.4409 XY= -1.3744 XZ= -1.3921 YZ= -0.5701 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3310 YY= 1.7897 ZZ= -0.4587 XY= -1.3744 XZ= -1.3921 YZ= -0.5701 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.3576 YYY= -0.5783 ZZZ= -0.2834 XYY= -0.2255 XXY= -2.9343 XXZ= -1.6917 XZZ= 6.2655 YZZ= 1.5322 YYZ= 0.5336 XYZ= -0.6849 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -746.7071 YYYY= -224.1624 ZZZZ= -80.3081 XXXY= -13.6262 XXXZ= -17.1491 YYYX= 2.3154 YYYZ= 0.5404 ZZZX= -1.7975 ZZZY= -3.4485 XXYY= -147.1093 XXZZ= -142.7336 YYZZ= -52.8675 XXYZ= 0.7724 YYXZ= -1.7350 ZZXY= -4.4622 N-N= 2.177174775893D+02 E-N=-9.735547166333D+02 KE= 2.311303007018D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004259784 -0.016089176 -0.050643294 2 1 0.000008551 -0.000074013 0.004639003 3 1 -0.000862228 0.001472765 0.005653092 4 6 0.007111319 0.029798223 0.048026768 5 1 0.000043288 -0.001097346 -0.004832084 6 6 -0.014187084 -0.026361325 0.002397624 7 1 0.010371728 -0.001258682 -0.005138784 8 1 0.003303681 0.006386626 0.005245157 9 6 -0.011184504 0.002792722 0.028279991 10 1 -0.001484461 -0.008624732 -0.007220716 11 1 0.000089401 0.006170436 -0.007835181 12 6 -0.025024992 0.038567005 -0.038407332 13 1 0.002966154 -0.003232951 -0.000836716 14 6 0.031565571 -0.035921693 0.024841301 15 1 -0.003548620 0.003859267 -0.001440529 16 1 -0.003427586 0.003612876 -0.002728300 ------------------------------------------------------------------- Cartesian Forces: Max 0.050643294 RMS 0.017689295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042476461 RMS 0.009404055 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.71604119D-02 EMin= 2.36824083D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12503542 RMS(Int)= 0.00304242 Iteration 2 RMS(Cart)= 0.00631194 RMS(Int)= 0.00031394 Iteration 3 RMS(Cart)= 0.00001524 RMS(Int)= 0.00031379 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00181 0.00000 0.00464 0.00464 2.02665 R2 2.02201 0.00237 0.00000 0.00609 0.00609 2.02810 R3 2.56096 -0.04208 0.00000 -0.07563 -0.07563 2.48533 R4 2.02201 0.00294 0.00000 0.00754 0.00754 2.02955 R5 2.91018 -0.01181 0.00000 -0.03907 -0.03907 2.87111 R6 2.02201 0.01146 0.00000 0.02944 0.02944 2.05144 R7 2.02201 0.00873 0.00000 0.02242 0.02242 2.04442 R8 2.91018 0.01243 0.00000 0.04110 0.04110 2.95128 R9 2.02201 0.01126 0.00000 0.02890 0.02890 2.05091 R10 2.02201 0.00940 0.00000 0.02413 0.02413 2.04613 R11 2.91018 -0.01015 0.00000 -0.03358 -0.03358 2.87659 R12 2.02201 0.00011 0.00000 0.00029 0.00029 2.02230 R13 2.56096 -0.04248 0.00000 -0.07633 -0.07633 2.48462 R14 2.02201 0.00235 0.00000 0.00604 0.00604 2.02805 R15 2.02201 0.00221 0.00000 0.00568 0.00568 2.02769 A1 2.09241 -0.00648 0.00000 -0.03659 -0.03659 2.05582 A2 2.09836 0.00205 0.00000 0.01160 0.01159 2.10995 A3 2.09241 0.00443 0.00000 0.02499 0.02498 2.11740 A4 2.09836 -0.00436 0.00000 -0.01263 -0.01263 2.08572 A5 2.09241 0.01674 0.00000 0.07059 0.07059 2.16301 A6 2.09241 -0.01239 0.00000 -0.05796 -0.05796 2.03445 A7 1.91063 -0.00474 0.00000 -0.02535 -0.02518 1.88545 A8 1.91063 -0.00382 0.00000 -0.00550 -0.00666 1.90397 A9 1.91063 0.01378 0.00000 0.06534 0.06497 1.97560 A10 1.91063 0.00073 0.00000 -0.02086 -0.02116 1.88947 A11 1.91063 -0.00388 0.00000 -0.01905 -0.01867 1.89196 A12 1.91063 -0.00206 0.00000 0.00542 0.00471 1.91534 A13 1.91063 -0.00457 0.00000 -0.01006 -0.01104 1.89959 A14 1.91063 -0.00283 0.00000 -0.00776 -0.00728 1.90335 A15 1.91063 0.01688 0.00000 0.07983 0.07939 1.99003 A16 1.91063 0.00099 0.00000 -0.02437 -0.02486 1.88577 A17 1.91063 -0.00339 0.00000 0.00007 -0.00090 1.90973 A18 1.91063 -0.00707 0.00000 -0.03771 -0.03792 1.87271 A19 2.09241 -0.01074 0.00000 -0.05148 -0.05149 2.04093 A20 2.09836 0.01277 0.00000 0.05385 0.05384 2.15220 A21 2.09241 -0.00203 0.00000 -0.00237 -0.00237 2.09004 A22 2.09836 0.00307 0.00000 0.01732 0.01732 2.11568 A23 2.09241 0.00374 0.00000 0.02114 0.02114 2.11355 A24 2.09241 -0.00681 0.00000 -0.03846 -0.03846 2.05396 D1 -3.14159 -0.00063 0.00000 -0.01479 -0.01481 3.12678 D2 0.00000 -0.00053 0.00000 -0.01153 -0.01151 -0.01151 D3 0.00000 -0.00037 0.00000 -0.00889 -0.00892 -0.00892 D4 -3.14159 -0.00027 0.00000 -0.00564 -0.00561 3.13598 D5 2.20051 -0.00237 0.00000 -0.04806 -0.04780 2.15271 D6 0.10612 0.00198 0.00000 -0.00362 -0.00366 0.10246 D7 -1.98828 -0.00159 0.00000 -0.04691 -0.04709 -2.03537 D8 -0.94108 -0.00227 0.00000 -0.04482 -0.04459 -0.98567 D9 -3.03548 0.00208 0.00000 -0.00038 -0.00044 -3.03592 D10 1.15331 -0.00149 0.00000 -0.04366 -0.04388 1.10944 D11 -1.01857 -0.00073 0.00000 0.02423 0.02443 -0.99415 D12 -3.11297 0.00260 0.00000 0.06500 0.06537 -3.04760 D13 1.07582 0.00265 0.00000 0.06704 0.06729 1.14312 D14 1.07582 -0.00047 0.00000 0.02153 0.02141 1.09723 D15 -1.01857 0.00285 0.00000 0.06230 0.06235 -0.95622 D16 -3.11297 0.00291 0.00000 0.06434 0.06428 -3.04869 D17 -3.11297 -0.00322 0.00000 -0.01236 -0.01267 -3.12564 D18 1.07582 0.00011 0.00000 0.02841 0.02827 1.10409 D19 -1.01857 0.00016 0.00000 0.03045 0.03020 -0.98838 D20 -0.56810 -0.00087 0.00000 -0.04768 -0.04823 -0.61633 D21 2.57349 -0.00068 0.00000 -0.04135 -0.04197 2.53152 D22 1.52629 0.00179 0.00000 -0.01107 -0.01093 1.51536 D23 -1.61530 0.00197 0.00000 -0.00474 -0.00467 -1.61997 D24 -2.66250 -0.00341 0.00000 -0.06397 -0.06346 -2.72596 D25 0.47909 -0.00322 0.00000 -0.05764 -0.05720 0.42189 D26 0.00000 -0.00042 0.00000 -0.01053 -0.01058 -0.01058 D27 3.14159 -0.00036 0.00000 -0.00914 -0.00919 3.13240 D28 3.14159 -0.00023 0.00000 -0.00420 -0.00415 3.13744 D29 0.00000 -0.00017 0.00000 -0.00281 -0.00276 -0.00276 Item Value Threshold Converged? Maximum Force 0.042476 0.000450 NO RMS Force 0.009404 0.000300 NO Maximum Displacement 0.365541 0.001800 NO RMS Displacement 0.121420 0.001200 NO Predicted change in Energy=-9.377660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307127 -2.454916 3.956646 2 1 0 1.458297 -1.517731 4.455634 3 1 0 1.100712 -3.316620 4.562179 4 6 0 1.379763 -2.541669 2.646342 5 1 0 1.238120 -3.494103 2.170672 6 6 0 1.661105 -1.360932 1.732523 7 1 0 2.536390 -1.598806 1.136057 8 1 0 1.888206 -0.492451 2.336337 9 6 0 0.478704 -1.036353 0.765238 10 1 0 0.252694 -1.921151 0.178798 11 1 0 0.784127 -0.251715 0.084470 12 6 0 -0.784129 -0.559160 1.468600 13 1 0 -1.004043 -0.997009 2.419997 14 6 0 -1.596682 0.341523 0.961409 15 1 0 -1.397051 0.798507 0.011111 16 1 0 -2.482519 0.646081 1.484742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072455 0.000000 3 H 1.073225 1.837178 0.000000 4 C 1.315180 2.080422 2.085390 0.000000 5 H 2.067456 3.029122 2.402018 1.073991 0.000000 6 C 2.503762 2.735151 3.485069 1.519328 2.218402 7 H 3.193702 3.491196 4.092721 2.123143 2.519540 8 H 2.610426 2.393207 3.681094 2.133990 3.075707 9 C 3.589386 3.848422 4.472502 2.572243 2.931295 10 H 3.958392 4.461788 4.677659 2.782822 2.722646 11 H 4.485685 4.600476 5.435416 3.487386 3.882194 12 C 3.762661 3.856126 4.552631 3.162253 3.632670 13 H 3.135010 3.236988 3.794672 2.849514 3.365254 14 C 5.022313 4.999933 5.798577 4.473368 4.920412 15 H 5.784859 5.768168 6.624599 5.080542 5.480359 16 H 5.485245 5.388721 6.165482 5.140845 5.608456 6 7 8 9 10 6 C 0.000000 7 H 1.085578 0.000000 8 H 1.081863 1.756370 0.000000 9 C 1.561750 2.165163 2.179650 0.000000 10 H 2.170605 2.497102 3.061218 1.085293 0.000000 11 H 2.171528 2.447635 2.519494 1.082767 1.754519 12 C 2.586825 3.495325 2.810479 1.522228 2.143271 13 H 2.776342 3.813833 2.937121 2.222231 2.730640 14 C 3.755815 4.569208 3.838018 2.498850 3.025288 15 H 4.120529 4.741790 4.226838 2.730179 3.185328 16 H 4.610761 5.509133 4.596162 3.480964 3.972097 11 12 13 14 15 11 H 0.000000 12 C 2.114182 0.000000 13 H 3.034419 1.070154 0.000000 14 C 2.605610 1.314806 2.066487 0.000000 15 H 2.421959 2.084036 3.030028 1.073198 0.000000 16 H 3.665757 2.082641 2.400071 1.073005 1.836590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.344466 -0.944833 0.133233 2 1 0 2.175133 -1.255732 1.145571 3 1 0 3.037929 -1.514120 -0.455692 4 6 0 1.725465 0.103843 -0.363572 5 1 0 1.922044 0.403576 -1.375981 6 6 0 0.728567 0.947058 0.413305 7 1 0 1.078403 1.974680 0.403902 8 1 0 0.702186 0.607360 1.440114 9 6 0 -0.710869 0.910746 -0.191483 10 1 0 -0.665064 1.238390 -1.225123 11 1 0 -1.340408 1.603698 0.352469 12 6 0 -1.377510 -0.456024 -0.122856 13 1 0 -0.745622 -1.310474 -0.248805 14 6 0 -2.667063 -0.621422 0.073131 15 1 0 -3.321743 0.218508 0.206035 16 1 0 -3.101195 -1.602098 0.106962 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4847184 1.8222908 1.5748894 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1427774584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002685 -0.001400 -0.003379 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722743. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690634463 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247870 -0.001467597 -0.001035913 2 1 -0.000668234 0.000069134 0.003136904 3 1 0.000631762 0.001238134 0.001867559 4 6 -0.001523607 0.005961383 -0.003747210 5 1 -0.000805185 -0.000782743 -0.002644293 6 6 -0.004756410 -0.005023201 0.000500894 7 1 0.000303257 0.002145425 -0.001328267 8 1 0.000297127 0.002041265 -0.000658980 9 6 -0.001187768 0.001169341 0.006514457 10 1 0.000385937 -0.001119460 -0.000112617 11 1 0.002928263 -0.001891941 -0.002803490 12 6 0.006654778 -0.002111520 -0.001930015 13 1 0.000267182 -0.003319308 0.002663244 14 6 0.000480849 -0.000369755 0.002118091 15 1 -0.001936300 0.002185343 -0.000662422 16 1 -0.000823781 0.001275499 -0.001877941 ------------------------------------------------------------------- Cartesian Forces: Max 0.006654778 RMS 0.002480575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008415302 RMS 0.002467265 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.15D-03 DEPred=-9.38D-03 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0937D-01 Trust test= 8.69D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00245 0.01246 0.01247 Eigenvalues --- 0.02679 0.02681 0.02681 0.02688 0.03861 Eigenvalues --- 0.03967 0.05290 0.05330 0.09317 0.09501 Eigenvalues --- 0.12805 0.12950 0.14705 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.20587 0.22000 Eigenvalues --- 0.22022 0.24624 0.27647 0.28519 0.30391 Eigenvalues --- 0.36564 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37653 Eigenvalues --- 0.53928 0.58080 RFO step: Lambda=-2.40084443D-03 EMin= 2.35782691D-03 Quartic linear search produced a step of -0.03664. Iteration 1 RMS(Cart)= 0.07693168 RMS(Int)= 0.00284215 Iteration 2 RMS(Cart)= 0.00385820 RMS(Int)= 0.00007447 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00007424 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02665 0.00143 -0.00017 0.00429 0.00412 2.03076 R2 2.02810 -0.00006 -0.00022 0.00069 0.00047 2.02857 R3 2.48533 0.00396 0.00277 -0.00354 -0.00077 2.48456 R4 2.02955 0.00197 -0.00028 0.00609 0.00581 2.03536 R5 2.87111 -0.00487 0.00143 -0.02166 -0.02023 2.85088 R6 2.05144 0.00050 -0.00108 0.00539 0.00431 2.05576 R7 2.04442 0.00133 -0.00082 0.00653 0.00571 2.05013 R8 2.95128 -0.00842 -0.00151 -0.02226 -0.02377 2.92751 R9 2.05091 0.00089 -0.00106 0.00631 0.00525 2.05616 R10 2.04613 0.00122 -0.00088 0.00647 0.00559 2.05172 R11 2.87659 -0.00444 0.00123 -0.01946 -0.01823 2.85836 R12 2.02230 0.00367 -0.00001 0.00941 0.00940 2.03170 R13 2.48462 0.00369 0.00280 -0.00411 -0.00132 2.48331 R14 2.02805 0.00116 -0.00022 0.00380 0.00358 2.03162 R15 2.02769 0.00013 -0.00021 0.00111 0.00091 2.02859 A1 2.05582 -0.00345 0.00134 -0.02546 -0.02411 2.03171 A2 2.10995 0.00230 -0.00042 0.01516 0.01474 2.12469 A3 2.11740 0.00115 -0.00092 0.01029 0.00937 2.12677 A4 2.08572 0.00056 0.00046 0.00377 0.00423 2.08995 A5 2.16301 0.00277 -0.00259 0.02176 0.01917 2.18218 A6 2.03445 -0.00333 0.00212 -0.02551 -0.02340 2.01105 A7 1.88545 0.00337 0.00092 0.02093 0.02174 1.90719 A8 1.90397 0.00276 0.00024 0.01485 0.01502 1.91899 A9 1.97560 -0.00590 -0.00238 -0.01625 -0.01856 1.95704 A10 1.88947 -0.00112 0.00078 -0.00739 -0.00683 1.88264 A11 1.89196 0.00031 0.00068 -0.00739 -0.00661 1.88535 A12 1.91534 0.00074 -0.00017 -0.00439 -0.00447 1.91087 A13 1.89959 0.00191 0.00040 -0.00577 -0.00549 1.89410 A14 1.90335 0.00002 0.00027 -0.00265 -0.00221 1.90114 A15 1.99003 -0.00739 -0.00291 -0.02050 -0.02342 1.96660 A16 1.88577 -0.00153 0.00091 -0.01022 -0.00944 1.87633 A17 1.90973 0.00186 0.00003 0.00071 0.00049 1.91022 A18 1.87271 0.00533 0.00139 0.03907 0.04049 1.91321 A19 2.04093 -0.00344 0.00189 -0.02508 -0.02320 2.01772 A20 2.15220 0.00304 -0.00197 0.02057 0.01859 2.17079 A21 2.09004 0.00040 0.00009 0.00445 0.00452 2.09457 A22 2.11568 0.00210 -0.00063 0.01481 0.01418 2.12985 A23 2.11355 0.00137 -0.00077 0.01101 0.01023 2.12378 A24 2.05396 -0.00347 0.00141 -0.02582 -0.02441 2.02955 D1 3.12678 0.00047 0.00054 0.01546 0.01604 -3.14036 D2 -0.01151 0.00034 0.00042 0.00734 0.00773 -0.00378 D3 -0.00892 0.00050 0.00033 0.01725 0.01761 0.00869 D4 3.13598 0.00037 0.00021 0.00912 0.00929 -3.13791 D5 2.15271 0.00098 0.00175 -0.01659 -0.01473 2.13798 D6 0.10246 -0.00108 0.00013 -0.02762 -0.02764 0.07482 D7 -2.03537 -0.00001 0.00173 -0.02170 -0.02001 -2.05538 D8 -0.98567 0.00085 0.00163 -0.02455 -0.02275 -1.00842 D9 -3.03592 -0.00121 0.00002 -0.03557 -0.03566 -3.07158 D10 1.10944 -0.00014 0.00161 -0.02965 -0.02803 1.08141 D11 -0.99415 -0.00004 -0.00090 0.00974 0.00879 -0.98536 D12 -3.04760 0.00069 -0.00240 0.02679 0.02438 -3.02322 D13 1.14312 -0.00129 -0.00247 -0.00774 -0.01017 1.13295 D14 1.09723 0.00069 -0.00078 0.02076 0.01995 1.11718 D15 -0.95622 0.00142 -0.00228 0.03781 0.03554 -0.92068 D16 -3.04869 -0.00056 -0.00236 0.00328 0.00099 -3.04770 D17 -3.12564 -0.00006 0.00046 0.00505 0.00546 -3.12018 D18 1.10409 0.00067 -0.00104 0.02210 0.02105 1.12514 D19 -0.98838 -0.00131 -0.00111 -0.01243 -0.01350 -1.00187 D20 -0.61633 -0.00063 0.00177 -0.14061 -0.13889 -0.75522 D21 2.53152 -0.00049 0.00154 -0.13063 -0.12919 2.40233 D22 1.51536 -0.00190 0.00040 -0.16184 -0.16147 1.35390 D23 -1.61997 -0.00176 0.00017 -0.15186 -0.15177 -1.77174 D24 -2.72596 0.00023 0.00233 -0.15192 -0.14944 -2.87540 D25 0.42189 0.00037 0.00210 -0.14194 -0.13975 0.28215 D26 -0.01058 -0.00031 0.00039 -0.01405 -0.01370 -0.02429 D27 3.13240 -0.00039 0.00034 -0.01630 -0.01601 3.11639 D28 3.13744 -0.00016 0.00015 -0.00371 -0.00352 3.13392 D29 -0.00276 -0.00024 0.00010 -0.00596 -0.00582 -0.00858 Item Value Threshold Converged? Maximum Force 0.008415 0.000450 NO RMS Force 0.002467 0.000300 NO Maximum Displacement 0.301011 0.001800 NO RMS Displacement 0.077658 0.001200 NO Predicted change in Energy=-1.401198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279443 -2.413479 3.953852 2 1 0 1.422119 -1.481057 4.468702 3 1 0 1.072540 -3.270350 4.566474 4 6 0 1.362281 -2.500260 2.644564 5 1 0 1.212399 -3.451177 2.161490 6 6 0 1.653253 -1.346662 1.716939 7 1 0 2.538702 -1.574442 1.127418 8 1 0 1.858555 -0.450829 2.293399 9 6 0 0.483079 -1.074848 0.738807 10 1 0 0.276182 -1.988293 0.184994 11 1 0 0.791763 -0.320727 0.021303 12 6 0 -0.773983 -0.618856 1.445750 13 1 0 -1.023552 -1.156297 2.342843 14 6 0 -1.552736 0.351435 1.022711 15 1 0 -1.330716 0.914505 0.134186 16 1 0 -2.448509 0.624831 1.547319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074634 0.000000 3 H 1.073472 1.825742 0.000000 4 C 1.314774 2.090415 2.090629 0.000000 5 H 2.072166 3.041148 2.415824 1.077065 0.000000 6 C 2.506314 2.764721 3.486783 1.508622 2.195669 7 H 3.206002 3.524153 4.105221 2.131393 2.520023 8 H 2.635236 2.446178 3.705994 2.137702 3.071971 9 C 3.572484 3.867676 4.451823 2.537065 2.864066 10 H 3.923213 4.463251 4.634136 2.737006 2.631172 11 H 4.481338 4.639297 5.425652 3.457940 3.815371 12 C 3.705105 3.834644 4.492103 3.088763 3.532710 13 H 3.078902 3.256694 3.715825 2.754899 3.209181 14 C 4.925197 4.907407 5.706808 4.388609 4.837628 15 H 5.698970 5.666114 6.552391 5.021439 5.443949 16 H 5.377764 5.286871 6.056857 5.048986 5.513012 6 7 8 9 10 6 C 0.000000 7 H 1.087859 0.000000 8 H 1.084883 1.756308 0.000000 9 C 1.549171 2.150860 2.167507 0.000000 10 H 2.157515 2.485645 3.051732 1.088071 0.000000 11 H 2.160993 2.418075 2.513442 1.085724 1.753111 12 C 2.548474 3.462422 2.770740 1.512581 2.137220 13 H 2.755591 3.787052 2.967604 2.202159 2.652893 14 C 3.693759 4.523254 3.727624 2.501885 3.085618 15 H 4.064734 4.706779 4.086293 2.759157 3.318274 16 H 4.554120 5.466754 4.501609 3.483793 4.013513 11 12 13 14 15 11 H 0.000000 12 C 2.137637 0.000000 13 H 3.063185 1.075130 0.000000 14 C 2.636531 1.314109 2.072689 0.000000 15 H 2.458345 2.093167 3.043146 1.075089 0.000000 16 H 3.704345 2.088327 2.415736 1.073484 1.824915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307517 -0.954139 0.138248 2 1 0 2.146185 -1.298099 1.143485 3 1 0 3.004295 -1.517359 -0.453045 4 6 0 1.690240 0.104592 -0.337869 5 1 0 1.875099 0.420441 -1.350852 6 6 0 0.703423 0.949515 0.429097 7 1 0 1.052695 1.979568 0.450063 8 1 0 0.635063 0.600296 1.453959 9 6 0 -0.704434 0.933846 -0.217142 10 1 0 -0.614614 1.265504 -1.249534 11 1 0 -1.337809 1.647293 0.301151 12 6 0 -1.347031 -0.435000 -0.182032 13 1 0 -0.702390 -1.257559 -0.434497 14 6 0 -2.608531 -0.655132 0.112996 15 1 0 -3.279952 0.142025 0.376723 16 1 0 -3.025672 -1.644201 0.102762 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2643269 1.8878778 1.6197322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3109181811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004566 0.000876 -0.001871 Ang= -0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722942. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692091191 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161808 0.000148057 0.002383677 2 1 0.000080774 -0.000119161 0.000146477 3 1 -0.000255270 0.000140473 0.000029822 4 6 0.000349478 -0.000864630 -0.003127301 5 1 0.000013332 -0.000283302 0.000125993 6 6 0.001011732 0.001366073 0.000932784 7 1 -0.000254451 0.000071313 0.001225540 8 1 -0.000051634 -0.000208833 -0.000645589 9 6 -0.000778144 0.000936488 -0.000295879 10 1 -0.000111124 0.000169185 0.000462979 11 1 -0.000939040 -0.001078400 -0.000256508 12 6 0.002484109 -0.002837853 -0.000387160 13 1 -0.000232469 -0.000428975 -0.000490543 14 6 -0.001372718 0.002711593 -0.000251290 15 1 -0.000229068 -0.000133657 0.000050460 16 1 0.000122685 0.000411629 0.000096537 ------------------------------------------------------------------- Cartesian Forces: Max 0.003127301 RMS 0.001028291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003117491 RMS 0.000657189 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.46D-03 DEPred=-1.40D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 8.4853D-01 1.1379D+00 Trust test= 1.04D+00 RLast= 3.79D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00239 0.00246 0.01262 0.01277 Eigenvalues --- 0.02681 0.02682 0.02685 0.02737 0.03951 Eigenvalues --- 0.04099 0.05347 0.05366 0.09121 0.09642 Eigenvalues --- 0.12581 0.12990 0.14950 0.15999 0.16000 Eigenvalues --- 0.16000 0.16010 0.16058 0.20387 0.21983 Eigenvalues --- 0.22053 0.24264 0.27543 0.28588 0.32278 Eigenvalues --- 0.37047 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37456 0.37698 Eigenvalues --- 0.53952 0.57856 RFO step: Lambda=-7.55733724D-04 EMin= 1.97911553D-03 Quartic linear search produced a step of 0.20565. Iteration 1 RMS(Cart)= 0.09104976 RMS(Int)= 0.00410224 Iteration 2 RMS(Cart)= 0.00664965 RMS(Int)= 0.00003529 Iteration 3 RMS(Cart)= 0.00002999 RMS(Int)= 0.00002823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03076 -0.00002 0.00085 -0.00023 0.00062 2.03138 R2 2.02857 -0.00005 0.00010 -0.00017 -0.00008 2.02849 R3 2.48456 0.00256 -0.00016 0.00565 0.00549 2.49005 R4 2.03536 0.00019 0.00119 0.00036 0.00155 2.03691 R5 2.85088 0.00041 -0.00416 0.00245 -0.00171 2.84918 R6 2.05576 -0.00089 0.00089 -0.00294 -0.00205 2.05371 R7 2.05013 -0.00053 0.00117 -0.00187 -0.00069 2.04944 R8 2.92751 0.00143 -0.00489 0.00643 0.00154 2.92905 R9 2.05616 -0.00036 0.00108 -0.00135 -0.00027 2.05588 R10 2.05172 -0.00085 0.00115 -0.00285 -0.00170 2.05002 R11 2.85836 -0.00118 -0.00375 -0.00397 -0.00772 2.85065 R12 2.03170 -0.00014 0.00193 -0.00076 0.00117 2.03287 R13 2.48331 0.00312 -0.00027 0.00684 0.00657 2.48988 R14 2.03162 -0.00016 0.00074 -0.00063 0.00011 2.03173 R15 2.02859 0.00005 0.00019 0.00010 0.00029 2.02888 A1 2.03171 -0.00018 -0.00496 -0.00028 -0.00525 2.02646 A2 2.12469 0.00017 0.00303 0.00062 0.00365 2.12834 A3 2.12677 0.00001 0.00193 -0.00031 0.00162 2.12838 A4 2.08995 -0.00019 0.00087 -0.00153 -0.00067 2.08928 A5 2.18218 -0.00010 0.00394 -0.00137 0.00257 2.18474 A6 2.01105 0.00028 -0.00481 0.00291 -0.00191 2.00914 A7 1.90719 -0.00067 0.00447 -0.00940 -0.00495 1.90225 A8 1.91899 0.00066 0.00309 0.00675 0.00982 1.92880 A9 1.95704 -0.00030 -0.00382 -0.00030 -0.00411 1.95293 A10 1.88264 -0.00025 -0.00140 -0.00326 -0.00470 1.87794 A11 1.88535 0.00082 -0.00136 0.00612 0.00477 1.89013 A12 1.91087 -0.00027 -0.00092 -0.00011 -0.00102 1.90985 A13 1.89410 0.00044 -0.00113 0.00450 0.00333 1.89743 A14 1.90114 0.00063 -0.00045 0.00538 0.00497 1.90611 A15 1.96660 -0.00083 -0.00482 -0.00318 -0.00800 1.95860 A16 1.87633 -0.00034 -0.00194 -0.00285 -0.00483 1.87150 A17 1.91022 0.00016 0.00010 0.00012 0.00017 1.91038 A18 1.91321 -0.00004 0.00833 -0.00389 0.00445 1.91766 A19 2.01772 -0.00042 -0.00477 -0.00133 -0.00620 2.01152 A20 2.17079 0.00062 0.00382 0.00248 0.00619 2.17698 A21 2.09457 -0.00019 0.00093 -0.00075 0.00007 2.09463 A22 2.12985 0.00003 0.00292 -0.00035 0.00256 2.13241 A23 2.12378 0.00019 0.00210 0.00094 0.00304 2.12682 A24 2.02955 -0.00022 -0.00502 -0.00059 -0.00562 2.02393 D1 -3.14036 -0.00010 0.00330 -0.00491 -0.00160 3.14122 D2 -0.00378 -0.00010 0.00159 -0.00452 -0.00294 -0.00672 D3 0.00869 -0.00024 0.00362 -0.01071 -0.00708 0.00161 D4 -3.13791 -0.00024 0.00191 -0.01032 -0.00841 3.13686 D5 2.13798 -0.00030 -0.00303 -0.02420 -0.02721 2.11077 D6 0.07482 0.00001 -0.00568 -0.01858 -0.02429 0.05053 D7 -2.05538 0.00009 -0.00411 -0.02300 -0.02712 -2.08250 D8 -1.00842 -0.00030 -0.00468 -0.02383 -0.02849 -1.03691 D9 -3.07158 0.00001 -0.00733 -0.01822 -0.02557 -3.09715 D10 1.08141 0.00009 -0.00576 -0.02264 -0.02840 1.05301 D11 -0.98536 0.00054 0.00181 0.06552 0.06732 -0.91804 D12 -3.02322 0.00035 0.00501 0.06347 0.06849 -2.95474 D13 1.13295 0.00052 -0.00209 0.06673 0.06466 1.19761 D14 1.11718 0.00007 0.00410 0.05770 0.06179 1.17897 D15 -0.92068 -0.00012 0.00731 0.05565 0.06296 -0.85772 D16 -3.04770 0.00004 0.00020 0.05892 0.05913 -2.98857 D17 -3.12018 0.00009 0.00112 0.05721 0.05832 -3.06186 D18 1.12514 -0.00010 0.00433 0.05516 0.05948 1.18463 D19 -1.00187 0.00006 -0.00278 0.05842 0.05566 -0.94622 D20 -0.75522 -0.00033 -0.02856 -0.15138 -0.17998 -0.93520 D21 2.40233 -0.00067 -0.02657 -0.18050 -0.20708 2.19525 D22 1.35390 -0.00020 -0.03321 -0.14769 -0.18091 1.17299 D23 -1.77174 -0.00054 -0.03121 -0.17680 -0.20801 -1.97975 D24 -2.87540 -0.00055 -0.03073 -0.15335 -0.18406 -3.05946 D25 0.28215 -0.00088 -0.02874 -0.18246 -0.21116 0.07099 D26 -0.02429 0.00033 -0.00282 0.02194 0.01914 -0.00515 D27 3.11639 0.00051 -0.00329 0.02946 0.02619 -3.14060 D28 3.13392 -0.00002 -0.00072 -0.00838 -0.00912 3.12480 D29 -0.00858 0.00016 -0.00120 -0.00085 -0.00207 -0.01065 Item Value Threshold Converged? Maximum Force 0.003117 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.249386 0.001800 NO RMS Displacement 0.093202 0.001200 NO Predicted change in Energy=-5.295510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299112 -2.402104 3.961229 2 1 0 1.401019 -1.466168 4.480056 3 1 0 1.125140 -3.265702 4.574569 4 6 0 1.384945 -2.484745 2.648947 5 1 0 1.277465 -3.442299 2.165858 6 6 0 1.621093 -1.321724 1.718984 7 1 0 2.530381 -1.501574 1.151595 8 1 0 1.762400 -0.406475 2.283368 9 6 0 0.452103 -1.135116 0.718435 10 1 0 0.267271 -2.082683 0.216901 11 1 0 0.744774 -0.420178 -0.043179 12 6 0 -0.812158 -0.671446 1.398301 13 1 0 -1.137647 -1.278028 2.224953 14 6 0 -1.500545 0.398079 1.054389 15 1 0 -1.198747 1.037184 0.244203 16 1 0 -2.395786 0.686474 1.572144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074961 0.000000 3 H 1.073431 1.823010 0.000000 4 C 1.317680 2.095404 2.094138 0.000000 5 H 2.075050 3.045632 2.419974 1.077886 0.000000 6 C 2.509693 2.773593 3.489898 1.507719 2.194224 7 H 3.197033 3.515020 4.099219 2.126196 2.522884 8 H 2.648091 2.465560 3.718990 2.143671 3.076556 9 C 3.583071 3.893563 4.456697 2.533490 2.845936 10 H 3.897014 4.454207 4.596166 2.706603 2.582147 11 H 4.502289 4.688753 5.437396 3.452506 3.781114 12 C 3.744495 3.876461 4.535633 3.111179 3.554335 13 H 3.196248 3.400839 3.819915 2.828323 3.243506 14 C 4.912110 4.861037 5.719194 4.379422 4.868388 15 H 5.646617 5.564890 6.532025 4.986205 5.467189 16 H 5.375808 5.244573 6.085324 5.050748 5.558060 6 7 8 9 10 6 C 0.000000 7 H 1.086775 0.000000 8 H 1.084517 1.752126 0.000000 9 C 1.549987 2.154335 2.167213 0.000000 10 H 2.160590 2.516547 3.052109 1.087925 0.000000 11 H 2.164703 2.405264 2.539403 1.084826 1.749163 12 C 2.538979 3.452904 2.735307 1.508497 2.133650 13 H 2.805096 3.828381 3.028744 2.194841 2.579445 14 C 3.625470 4.457184 3.578338 2.505271 3.159230 15 H 3.961177 4.601635 3.874369 2.769312 3.447248 16 H 4.493299 5.406619 4.357853 3.486757 4.073914 11 12 13 14 15 11 H 0.000000 12 C 2.136595 0.000000 13 H 3.069827 1.075750 0.000000 14 C 2.629763 1.317586 2.076355 0.000000 15 H 2.446174 2.097811 3.047509 1.075146 0.000000 16 H 3.700954 2.093333 2.422465 1.073638 1.821902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320847 -0.946663 0.132939 2 1 0 2.134144 -1.354846 1.109705 3 1 0 3.044865 -1.466091 -0.465598 4 6 0 1.698767 0.129876 -0.303364 5 1 0 1.914059 0.508502 -1.289330 6 6 0 0.667683 0.911093 0.471092 7 1 0 1.012875 1.935143 0.586171 8 1 0 0.541866 0.493924 1.464226 9 6 0 -0.701918 0.937872 -0.254123 10 1 0 -0.549642 1.281454 -1.275075 11 1 0 -1.350237 1.657864 0.233877 12 6 0 -1.363725 -0.417561 -0.273537 13 1 0 -0.761497 -1.216681 -0.668464 14 6 0 -2.583038 -0.663885 0.160784 15 1 0 -3.209222 0.105158 0.576002 16 1 0 -3.008903 -1.648826 0.125738 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2306567 1.8843129 1.6306621 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2562798708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.013234 0.002020 -0.001912 Ang= -1.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722929. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692567707 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119171 0.000227971 -0.000909551 2 1 -0.000034848 -0.000022446 -0.000633147 3 1 0.000155797 -0.000309777 -0.000335894 4 6 -0.000511366 -0.000538947 0.001999126 5 1 0.000088361 0.000248622 0.000470886 6 6 0.001359298 0.000835678 0.000310960 7 1 0.000097237 -0.000241665 -0.000049691 8 1 -0.000432964 -0.000549225 0.000015972 9 6 -0.000612629 0.000580898 -0.002135563 10 1 0.000295589 -0.000012057 0.000461002 11 1 -0.000562657 0.000138637 0.000183152 12 6 -0.000496821 0.001129426 0.000310881 13 1 -0.000570757 0.000132181 -0.000522583 14 6 0.001023956 -0.000447584 0.000760961 15 1 0.000193075 -0.000779528 -0.000213484 16 1 0.000127899 -0.000392184 0.000286974 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135563 RMS 0.000653842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002234909 RMS 0.000508222 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -4.77D-04 DEPred=-5.30D-04 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 1.4270D+00 1.5609D+00 Trust test= 9.00D-01 RLast= 5.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00240 0.00304 0.01265 0.01289 Eigenvalues --- 0.02674 0.02681 0.02690 0.02757 0.03998 Eigenvalues --- 0.04220 0.05345 0.05471 0.09085 0.09589 Eigenvalues --- 0.12665 0.12883 0.15234 0.16000 0.16000 Eigenvalues --- 0.16001 0.16022 0.16032 0.20358 0.21986 Eigenvalues --- 0.22094 0.24110 0.27558 0.28520 0.32076 Eigenvalues --- 0.36977 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37397 0.37655 Eigenvalues --- 0.53962 0.61694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.83611324D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09777 -0.09777 Iteration 1 RMS(Cart)= 0.06727017 RMS(Int)= 0.00188134 Iteration 2 RMS(Cart)= 0.00279034 RMS(Int)= 0.00000819 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03138 -0.00033 0.00006 -0.00084 -0.00078 2.03060 R2 2.02849 0.00003 -0.00001 0.00017 0.00016 2.02866 R3 2.49005 -0.00188 0.00054 -0.00428 -0.00374 2.48631 R4 2.03691 -0.00044 0.00015 -0.00103 -0.00088 2.03603 R5 2.84918 0.00074 -0.00017 0.00213 0.00196 2.85114 R6 2.05371 0.00015 -0.00020 0.00061 0.00041 2.05412 R7 2.04944 -0.00051 -0.00007 -0.00128 -0.00135 2.04809 R8 2.92905 0.00106 0.00015 0.00491 0.00506 2.93411 R9 2.05588 -0.00025 -0.00003 -0.00037 -0.00040 2.05548 R10 2.05002 -0.00019 -0.00017 -0.00042 -0.00058 2.04944 R11 2.85065 -0.00006 -0.00075 -0.00155 -0.00230 2.84835 R12 2.03287 -0.00030 0.00011 -0.00078 -0.00067 2.03220 R13 2.48988 -0.00223 0.00064 -0.00489 -0.00425 2.48563 R14 2.03173 -0.00025 0.00001 -0.00064 -0.00063 2.03110 R15 2.02888 -0.00007 0.00003 -0.00011 -0.00008 2.02880 A1 2.02646 0.00067 -0.00051 0.00351 0.00300 2.02946 A2 2.12834 -0.00042 0.00036 -0.00237 -0.00201 2.12632 A3 2.12838 -0.00024 0.00016 -0.00115 -0.00099 2.12739 A4 2.08928 -0.00015 -0.00007 -0.00157 -0.00164 2.08765 A5 2.18474 -0.00032 0.00025 -0.00031 -0.00006 2.18468 A6 2.00914 0.00047 -0.00019 0.00190 0.00171 2.01085 A7 1.90225 0.00003 -0.00048 0.00198 0.00149 1.90373 A8 1.92880 -0.00029 0.00096 -0.00545 -0.00450 1.92430 A9 1.95293 0.00006 -0.00040 0.00000 -0.00042 1.95251 A10 1.87794 0.00019 -0.00046 0.00287 0.00242 1.88036 A11 1.89013 0.00019 0.00047 0.00507 0.00553 1.89566 A12 1.90985 -0.00016 -0.00010 -0.00408 -0.00419 1.90566 A13 1.89743 0.00001 0.00033 -0.00139 -0.00107 1.89636 A14 1.90611 0.00070 0.00049 0.00539 0.00587 1.91198 A15 1.95860 -0.00118 -0.00078 -0.00681 -0.00759 1.95101 A16 1.87150 -0.00001 -0.00047 0.00326 0.00279 1.87429 A17 1.91038 0.00052 0.00002 0.00187 0.00187 1.91226 A18 1.91766 0.00001 0.00044 -0.00186 -0.00141 1.91625 A19 2.01152 0.00069 -0.00061 0.00293 0.00231 2.01383 A20 2.17698 -0.00046 0.00061 -0.00088 -0.00029 2.17669 A21 2.09463 -0.00023 0.00001 -0.00203 -0.00203 2.09260 A22 2.13241 -0.00054 0.00025 -0.00316 -0.00293 2.12948 A23 2.12682 -0.00023 0.00030 -0.00096 -0.00068 2.12614 A24 2.02393 0.00077 -0.00055 0.00419 0.00361 2.02754 D1 3.14122 0.00005 -0.00016 0.00052 0.00037 3.14159 D2 -0.00672 0.00009 -0.00029 0.00391 0.00363 -0.00309 D3 0.00161 0.00013 -0.00069 0.00346 0.00277 0.00438 D4 3.13686 0.00017 -0.00082 0.00685 0.00603 -3.14030 D5 2.11077 0.00000 -0.00266 0.03582 0.03316 2.14393 D6 0.05053 -0.00007 -0.00238 0.03434 0.03197 0.08249 D7 -2.08250 0.00030 -0.00265 0.04344 0.04079 -2.04171 D8 -1.03691 0.00004 -0.00279 0.03907 0.03628 -1.00062 D9 -3.09715 -0.00003 -0.00250 0.03758 0.03509 -3.06206 D10 1.05301 0.00033 -0.00278 0.04669 0.04391 1.09692 D11 -0.91804 -0.00013 0.00658 -0.03023 -0.02365 -0.94169 D12 -2.95474 -0.00051 0.00670 -0.03634 -0.02965 -2.98439 D13 1.19761 -0.00023 0.00632 -0.03321 -0.02688 1.17073 D14 1.17897 0.00007 0.00604 -0.02445 -0.01841 1.16057 D15 -0.85772 -0.00031 0.00616 -0.03056 -0.02441 -0.88213 D16 -2.98857 -0.00003 0.00578 -0.02743 -0.02164 -3.01020 D17 -3.06186 0.00032 0.00570 -0.02041 -0.01472 -3.07658 D18 1.18463 -0.00007 0.00582 -0.02652 -0.02072 1.16391 D19 -0.94622 0.00021 0.00544 -0.02339 -0.01795 -0.96416 D20 -0.93520 -0.00001 -0.01760 -0.08801 -0.10560 -1.04081 D21 2.19525 0.00004 -0.02025 -0.08634 -0.10657 2.08867 D22 1.17299 -0.00041 -0.01769 -0.09294 -0.11063 1.06236 D23 -1.97975 -0.00036 -0.02034 -0.09126 -0.11160 -2.09135 D24 -3.05946 -0.00011 -0.01800 -0.08896 -0.10696 3.11676 D25 0.07099 -0.00006 -0.02064 -0.08729 -0.10793 -0.03694 D26 -0.00515 0.00037 0.00187 0.01572 0.01759 0.01244 D27 -3.14060 0.00000 0.00256 0.00162 0.00419 -3.13642 D28 3.12480 0.00042 -0.00089 0.01750 0.01661 3.14141 D29 -0.01065 0.00006 -0.00020 0.00340 0.00320 -0.00745 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.235060 0.001800 NO RMS Displacement 0.067806 0.001200 NO Predicted change in Energy=-1.097541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262013 -2.355943 3.953806 2 1 0 1.322840 -1.403630 4.447821 3 1 0 1.096641 -3.208825 4.584430 4 6 0 1.388119 -2.470159 2.649154 5 1 0 1.321017 -3.442967 2.190923 6 6 0 1.623202 -1.325174 1.695167 7 1 0 2.535286 -1.511818 1.134076 8 1 0 1.756867 -0.400515 2.244501 9 6 0 0.449837 -1.157785 0.692194 10 1 0 0.280125 -2.109355 0.193364 11 1 0 0.724044 -0.436646 -0.070006 12 6 0 -0.816058 -0.716101 1.380902 13 1 0 -1.183729 -1.381999 2.141083 14 6 0 -1.459776 0.401044 1.120665 15 1 0 -1.122622 1.090922 0.368591 16 1 0 -2.356985 0.672446 1.644083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074547 0.000000 3 H 1.073518 1.824433 0.000000 4 C 1.315699 2.092116 2.091860 0.000000 5 H 2.071922 3.041790 2.415377 1.077420 0.000000 6 C 2.508863 2.770104 3.489018 1.508756 2.195936 7 H 3.206969 3.530246 4.105421 2.128350 2.514102 8 H 2.643919 2.459520 3.714536 2.140829 3.073980 9 C 3.568379 3.863588 4.446867 2.536216 2.868310 10 H 3.894334 4.436858 4.599674 2.718223 2.617674 11 H 4.490454 4.658796 5.430247 3.459769 3.808693 12 C 3.691516 3.801785 4.487169 3.089268 3.557951 13 H 3.196277 3.406523 3.808849 2.838420 3.244045 14 C 4.799563 4.697847 5.618193 4.323262 4.863608 15 H 5.515535 5.370586 6.417652 4.917935 5.463370 16 H 5.253866 5.070715 5.969711 4.991186 5.546472 6 7 8 9 10 6 C 0.000000 7 H 1.086994 0.000000 8 H 1.083803 1.753275 0.000000 9 C 1.552663 2.160948 2.165974 0.000000 10 H 2.161992 2.515500 3.050913 1.087713 0.000000 11 H 2.171130 2.426192 2.534753 1.084518 1.750538 12 C 2.533717 3.453345 2.732278 1.507280 2.133781 13 H 2.842698 3.855125 3.101792 2.195015 2.542740 14 C 3.579754 4.429417 3.500328 2.502030 3.192060 15 H 3.890614 4.554175 3.746316 2.762975 3.498597 16 H 4.453649 5.381954 4.293662 3.483402 4.098457 11 12 13 14 15 11 H 0.000000 12 C 2.134278 0.000000 13 H 3.069560 1.075395 0.000000 14 C 2.624593 1.315336 2.072847 0.000000 15 H 2.436392 2.093822 3.043156 1.074811 0.000000 16 H 3.696069 2.090881 2.417495 1.073597 1.823637 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.266251 -0.974539 0.133576 2 1 0 2.029927 -1.409987 1.087090 3 1 0 2.998844 -1.491646 -0.456636 4 6 0 1.692849 0.133360 -0.284554 5 1 0 1.956689 0.538839 -1.247263 6 6 0 0.658427 0.919563 0.482390 7 1 0 1.013866 1.937989 0.616651 8 1 0 0.512699 0.488354 1.465981 9 6 0 -0.703367 0.964047 -0.262123 10 1 0 -0.536546 1.335994 -1.270561 11 1 0 -1.366410 1.663173 0.235647 12 6 0 -1.350487 -0.395736 -0.326299 13 1 0 -0.777159 -1.156004 -0.826063 14 6 0 -2.524657 -0.691531 0.187451 15 1 0 -3.125868 0.041379 0.694016 16 1 0 -2.940141 -1.679068 0.118498 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9483853 1.9426909 1.6672172 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7972416877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007569 0.001008 0.000572 Ang= -0.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692642859 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006766 0.000387415 0.001139545 2 1 0.000046645 0.000034725 -0.000122781 3 1 -0.000123759 -0.000045117 -0.000163936 4 6 0.000315450 -0.000903691 -0.001009144 5 1 -0.000047512 0.000029039 0.000033923 6 6 0.000413965 0.000819341 0.000316864 7 1 -0.000338493 -0.000138890 -0.000116579 8 1 -0.000201139 -0.000022188 -0.000004152 9 6 -0.000055503 -0.000523343 -0.001100754 10 1 0.000190287 0.000192695 0.000189391 11 1 0.000356700 0.000137030 0.000378088 12 6 -0.000197516 -0.001400032 0.000819562 13 1 0.000058979 0.000405350 0.000100707 14 6 -0.000815469 0.001030297 -0.000683723 15 1 0.000217120 0.000037687 0.000061262 16 1 0.000173478 -0.000040320 0.000161726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400032 RMS 0.000492049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001171904 RMS 0.000268798 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -7.52D-05 DEPred=-1.10D-04 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 2.4000D+00 8.6981D-01 Trust test= 6.85D-01 RLast= 2.90D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00201 0.00243 0.00312 0.01266 0.01305 Eigenvalues --- 0.02654 0.02682 0.02702 0.02833 0.03986 Eigenvalues --- 0.04449 0.05332 0.05360 0.09052 0.09620 Eigenvalues --- 0.12608 0.12912 0.14463 0.15989 0.16000 Eigenvalues --- 0.16002 0.16019 0.16047 0.20633 0.21822 Eigenvalues --- 0.22052 0.24014 0.27602 0.28572 0.32015 Eigenvalues --- 0.36837 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37266 0.37413 0.37640 Eigenvalues --- 0.53974 0.64411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.07648364D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76689 0.22177 0.01134 Iteration 1 RMS(Cart)= 0.01459864 RMS(Int)= 0.00011199 Iteration 2 RMS(Cart)= 0.00013728 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03060 -0.00002 0.00018 -0.00037 -0.00019 2.03041 R2 2.02866 -0.00004 -0.00004 -0.00009 -0.00012 2.02853 R3 2.48631 0.00089 0.00081 0.00039 0.00120 2.48751 R4 2.03603 -0.00004 0.00019 -0.00053 -0.00035 2.03568 R5 2.85114 0.00027 -0.00044 0.00178 0.00134 2.85247 R6 2.05412 -0.00020 -0.00007 -0.00037 -0.00045 2.05367 R7 2.04809 -0.00005 0.00032 -0.00062 -0.00030 2.04779 R8 2.93411 0.00008 -0.00120 0.00118 -0.00002 2.93409 R9 2.05548 -0.00029 0.00010 -0.00094 -0.00084 2.05464 R10 2.04944 -0.00008 0.00016 -0.00041 -0.00025 2.04919 R11 2.84835 0.00069 0.00062 0.00216 0.00278 2.85113 R12 2.03220 -0.00020 0.00014 -0.00071 -0.00056 2.03164 R13 2.48563 0.00117 0.00092 0.00056 0.00147 2.48710 R14 2.03110 0.00005 0.00015 -0.00014 0.00000 2.03110 R15 2.02880 -0.00008 0.00001 -0.00026 -0.00024 2.02856 A1 2.02946 0.00019 -0.00064 0.00254 0.00190 2.03136 A2 2.12632 -0.00007 0.00043 -0.00132 -0.00090 2.12543 A3 2.12739 -0.00012 0.00021 -0.00121 -0.00100 2.12640 A4 2.08765 0.00021 0.00039 0.00042 0.00080 2.08845 A5 2.18468 -0.00048 -0.00001 -0.00251 -0.00253 2.18215 A6 2.01085 0.00027 -0.00038 0.00209 0.00171 2.01256 A7 1.90373 -0.00005 -0.00029 0.00004 -0.00025 1.90348 A8 1.92430 0.00002 0.00094 -0.00086 0.00009 1.92439 A9 1.95251 0.00019 0.00014 0.00003 0.00018 1.95269 A10 1.88036 0.00018 -0.00051 0.00295 0.00244 1.88280 A11 1.89566 -0.00026 -0.00134 -0.00115 -0.00250 1.89316 A12 1.90566 -0.00008 0.00099 -0.00089 0.00010 1.90576 A13 1.89636 -0.00011 0.00021 -0.00043 -0.00021 1.89615 A14 1.91198 -0.00039 -0.00142 -0.00250 -0.00392 1.90806 A15 1.95101 0.00013 0.00186 -0.00202 -0.00016 1.95085 A16 1.87429 0.00017 -0.00059 0.00298 0.00239 1.87667 A17 1.91226 0.00014 -0.00044 0.00311 0.00267 1.91493 A18 1.91625 0.00006 0.00028 -0.00093 -0.00066 1.91559 A19 2.01383 0.00053 -0.00047 0.00374 0.00327 2.01710 A20 2.17669 -0.00060 0.00000 -0.00318 -0.00319 2.17350 A21 2.09260 0.00007 0.00047 -0.00063 -0.00016 2.09244 A22 2.12948 -0.00009 0.00066 -0.00164 -0.00098 2.12850 A23 2.12614 -0.00009 0.00012 -0.00103 -0.00091 2.12523 A24 2.02754 0.00018 -0.00078 0.00270 0.00192 2.02946 D1 3.14159 0.00001 -0.00007 0.00177 0.00171 -3.13989 D2 -0.00309 -0.00006 -0.00081 -0.00155 -0.00236 -0.00545 D3 0.00438 -0.00008 -0.00056 0.00039 -0.00018 0.00420 D4 -3.14030 -0.00015 -0.00131 -0.00294 -0.00425 3.13864 D5 2.14393 0.00016 -0.00742 0.00622 -0.00120 2.14273 D6 0.08249 -0.00004 -0.00718 0.00311 -0.00407 0.07842 D7 -2.04171 -0.00008 -0.00920 0.00483 -0.00437 -2.04608 D8 -1.00062 0.00009 -0.00813 0.00303 -0.00511 -1.00573 D9 -3.06206 -0.00010 -0.00789 -0.00009 -0.00798 -3.07004 D10 1.09692 -0.00015 -0.00991 0.00163 -0.00828 1.08864 D11 -0.94169 0.00002 0.00475 0.00368 0.00843 -0.93326 D12 -2.98439 0.00010 0.00614 0.00175 0.00789 -2.97650 D13 1.17073 0.00021 0.00553 0.00600 0.01153 1.18225 D14 1.16057 -0.00010 0.00359 0.00298 0.00657 1.16714 D15 -0.88213 -0.00003 0.00498 0.00105 0.00603 -0.87610 D16 -3.01020 0.00009 0.00437 0.00530 0.00967 -3.00054 D17 -3.07658 -0.00007 0.00277 0.00537 0.00814 -3.06844 D18 1.16391 0.00000 0.00415 0.00344 0.00759 1.17150 D19 -0.96416 0.00011 0.00355 0.00768 0.01123 -0.95293 D20 -1.04081 0.00000 0.02666 -0.00245 0.02421 -1.01660 D21 2.08867 -0.00015 0.02719 -0.00896 0.01823 2.10690 D22 1.06236 0.00004 0.02784 -0.00221 0.02564 1.08800 D23 -2.09135 -0.00011 0.02837 -0.00871 0.01966 -2.07169 D24 3.11676 0.00037 0.02702 0.00271 0.02974 -3.13669 D25 -0.03694 0.00022 0.02755 -0.00379 0.02376 -0.01318 D26 0.01244 -0.00008 -0.00432 0.00347 -0.00085 0.01158 D27 -3.13642 0.00024 -0.00127 0.00793 0.00666 -3.12976 D28 3.14141 -0.00023 -0.00377 -0.00329 -0.00705 3.13436 D29 -0.00745 0.00009 -0.00072 0.00118 0.00046 -0.00698 Item Value Threshold Converged? Maximum Force 0.001172 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.055738 0.001800 NO RMS Displacement 0.014583 0.001200 NO Predicted change in Energy=-1.875798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268811 -2.366239 3.954017 2 1 0 1.331372 -1.415588 4.450786 3 1 0 1.103188 -3.221981 4.580576 4 6 0 1.391476 -2.475311 2.647959 5 1 0 1.321423 -3.445536 2.185148 6 6 0 1.621572 -1.323273 1.700147 7 1 0 2.533122 -1.503889 1.136680 8 1 0 1.750436 -0.401187 2.254614 9 6 0 0.448255 -1.155987 0.697112 10 1 0 0.278295 -2.107518 0.199262 11 1 0 0.726336 -0.434670 -0.063321 12 6 0 -0.817394 -0.708636 1.385836 13 1 0 -1.176158 -1.357356 2.164480 14 6 0 -1.466705 0.401425 1.105976 15 1 0 -1.134090 1.077061 0.339096 16 1 0 -2.359120 0.682181 1.632386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074445 0.000000 3 H 1.073453 1.825368 0.000000 4 C 1.316332 2.092083 2.091802 0.000000 5 H 2.072812 3.042024 2.415716 1.077236 0.000000 6 C 2.508415 2.767446 3.488651 1.509464 2.197570 7 H 3.206168 3.526372 4.105724 2.128610 2.517437 8 H 2.642227 2.455157 3.712938 2.141393 3.075213 9 C 3.570077 3.864888 4.447309 2.536943 2.866828 10 H 3.891817 4.434320 4.595475 2.714877 2.611924 11 H 4.490462 4.658910 5.429264 3.457986 3.804610 12 C 3.700737 3.809317 4.495765 3.097289 3.564275 13 H 3.193456 3.393861 3.809169 2.841886 3.255585 14 C 4.822277 4.724249 5.639705 4.338492 4.872102 15 H 5.540569 5.403499 6.440290 4.932411 5.467297 16 H 5.276810 5.095463 5.993487 5.006806 5.557876 6 7 8 9 10 6 C 0.000000 7 H 1.086757 0.000000 8 H 1.083643 1.754516 0.000000 9 C 1.552654 2.158917 2.165920 0.000000 10 H 2.161501 2.515425 3.050121 1.087268 0.000000 11 H 2.168152 2.418204 2.534310 1.084383 1.751603 12 C 2.534783 3.452602 2.728196 1.508752 2.136671 13 H 2.836205 3.851830 3.080152 2.198279 2.557392 14 C 3.586792 4.430551 3.509067 2.501954 3.187781 15 H 3.899710 4.554766 3.764960 2.760163 3.486536 16 H 4.457841 5.381325 4.295266 3.483526 4.097831 11 12 13 14 15 11 H 0.000000 12 C 2.134998 0.000000 13 H 3.071470 1.075097 0.000000 14 C 2.622163 1.316116 2.073200 0.000000 15 H 2.430731 2.093962 3.043055 1.074812 0.000000 16 H 3.693618 2.090951 2.417071 1.073469 1.824617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276151 -0.969423 0.132837 2 1 0 2.042960 -1.402867 1.087918 3 1 0 3.008154 -1.485131 -0.459209 4 6 0 1.697198 0.135766 -0.286807 5 1 0 1.955635 0.539801 -1.251381 6 6 0 0.658893 0.915878 0.482498 7 1 0 1.009313 1.935663 0.617717 8 1 0 0.514127 0.480937 1.464410 9 6 0 -0.702575 0.958316 -0.262713 10 1 0 -0.534992 1.326247 -1.272018 11 1 0 -1.362496 1.660026 0.235278 12 6 0 -1.352895 -0.401953 -0.318224 13 1 0 -0.773734 -1.174227 -0.791510 14 6 0 -2.537399 -0.683573 0.181578 15 1 0 -3.141457 0.060955 0.667391 16 1 0 -2.953744 -1.671473 0.126387 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0077426 1.9302562 1.6598109 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6712385507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001045 0.000094 -0.000017 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722985. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660481 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054485 0.000014279 0.000146115 2 1 0.000048666 -0.000004038 0.000035019 3 1 0.000001072 0.000019791 0.000024819 4 6 -0.000091357 0.000060147 -0.000233249 5 1 0.000078350 -0.000006552 -0.000040637 6 6 0.000208302 -0.000090469 0.000258732 7 1 -0.000026241 0.000003626 0.000016093 8 1 0.000028644 0.000004895 -0.000018379 9 6 -0.000343366 -0.000099671 -0.000154943 10 1 0.000007695 0.000063322 0.000006919 11 1 -0.000047128 0.000016440 0.000023568 12 6 0.000277056 -0.000152539 0.000089157 13 1 0.000037387 -0.000074402 -0.000059085 14 6 -0.000016503 0.000249905 -0.000007760 15 1 -0.000061283 -0.000006314 -0.000025938 16 1 -0.000046810 0.000001580 -0.000060431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343366 RMS 0.000109403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288272 RMS 0.000067017 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.76D-05 DEPred=-1.88D-05 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 6.72D-02 DXNew= 2.4000D+00 2.0158D-01 Trust test= 9.39D-01 RLast= 6.72D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00242 0.00314 0.01267 0.01384 Eigenvalues --- 0.02659 0.02681 0.02708 0.02933 0.03950 Eigenvalues --- 0.04405 0.05318 0.05367 0.09066 0.09633 Eigenvalues --- 0.12588 0.12932 0.14988 0.15992 0.16001 Eigenvalues --- 0.16010 0.16037 0.16121 0.20292 0.21811 Eigenvalues --- 0.22048 0.24113 0.28391 0.28585 0.31847 Eigenvalues --- 0.36706 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37258 0.37396 0.37620 Eigenvalues --- 0.53951 0.62850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.08055982D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88120 0.08791 0.02409 0.00680 Iteration 1 RMS(Cart)= 0.00181884 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03041 0.00002 0.00004 -0.00001 0.00003 2.03043 R2 2.02853 0.00000 0.00001 -0.00002 -0.00001 2.02852 R3 2.48751 0.00021 -0.00006 0.00046 0.00040 2.48791 R4 2.03568 0.00002 0.00006 -0.00003 0.00003 2.03571 R5 2.85247 -0.00010 -0.00021 -0.00005 -0.00026 2.85222 R6 2.05367 -0.00003 0.00005 -0.00015 -0.00009 2.05358 R7 2.04779 0.00000 0.00008 -0.00009 -0.00001 2.04778 R8 2.93409 0.00027 -0.00016 0.00103 0.00087 2.93496 R9 2.05464 -0.00006 0.00011 -0.00029 -0.00018 2.05446 R10 2.04919 -0.00002 0.00006 -0.00011 -0.00005 2.04914 R11 2.85113 -0.00018 -0.00021 -0.00021 -0.00041 2.85071 R12 2.03164 -0.00001 0.00008 -0.00014 -0.00006 2.03158 R13 2.48710 0.00029 -0.00009 0.00064 0.00055 2.48765 R14 2.03110 0.00000 0.00002 -0.00003 -0.00001 2.03109 R15 2.02856 0.00001 0.00003 -0.00002 0.00001 2.02858 A1 2.03136 -0.00004 -0.00028 0.00016 -0.00013 2.03123 A2 2.12543 0.00001 0.00014 -0.00012 0.00003 2.12545 A3 2.12640 0.00003 0.00014 -0.00004 0.00010 2.12649 A4 2.08845 0.00005 -0.00004 0.00034 0.00030 2.08875 A5 2.18215 0.00000 0.00028 -0.00041 -0.00013 2.18203 A6 2.01256 -0.00004 -0.00024 0.00008 -0.00017 2.01240 A7 1.90348 0.00001 0.00002 -0.00010 -0.00009 1.90339 A8 1.92439 0.00002 0.00006 0.00015 0.00021 1.92460 A9 1.95269 -0.00005 0.00002 -0.00013 -0.00011 1.95258 A10 1.88280 -0.00002 -0.00033 0.00033 -0.00001 1.88279 A11 1.89316 0.00001 0.00009 -0.00029 -0.00020 1.89296 A12 1.90576 0.00002 0.00012 0.00005 0.00018 1.90593 A13 1.89615 0.00002 0.00004 0.00021 0.00024 1.89639 A14 1.90806 0.00003 0.00025 -0.00034 -0.00009 1.90797 A15 1.95085 -0.00003 0.00031 -0.00035 -0.00005 1.95081 A16 1.87667 -0.00001 -0.00034 0.00047 0.00013 1.87681 A17 1.91493 0.00001 -0.00038 0.00064 0.00027 1.91519 A18 1.91559 -0.00003 0.00009 -0.00059 -0.00050 1.91510 A19 2.01710 -0.00009 -0.00042 0.00011 -0.00030 2.01680 A20 2.17350 0.00000 0.00035 -0.00049 -0.00015 2.17336 A21 2.09244 0.00009 0.00008 0.00041 0.00049 2.09293 A22 2.12850 0.00003 0.00019 -0.00009 0.00010 2.12860 A23 2.12523 0.00003 0.00011 -0.00001 0.00010 2.12533 A24 2.02946 -0.00005 -0.00030 0.00010 -0.00020 2.02926 D1 -3.13989 -0.00006 -0.00020 -0.00242 -0.00263 3.14066 D2 -0.00545 -0.00003 0.00019 -0.00067 -0.00048 -0.00593 D3 0.00420 -0.00002 -0.00002 -0.00122 -0.00123 0.00296 D4 3.13864 0.00002 0.00038 0.00054 0.00091 3.13955 D5 2.14273 -0.00001 -0.00070 -0.00006 -0.00076 2.14198 D6 0.07842 -0.00001 -0.00034 -0.00049 -0.00083 0.07760 D7 -2.04608 -0.00002 -0.00056 -0.00058 -0.00113 -2.04721 D8 -1.00573 0.00002 -0.00032 0.00163 0.00131 -1.00442 D9 -3.07004 0.00002 0.00004 0.00120 0.00124 -3.06880 D10 1.08864 0.00001 -0.00018 0.00111 0.00093 1.08957 D11 -0.93326 0.00000 -0.00073 -0.00023 -0.00096 -0.93422 D12 -2.97650 -0.00002 -0.00049 -0.00073 -0.00121 -2.97771 D13 1.18225 0.00001 -0.00098 0.00048 -0.00050 1.18176 D14 1.16714 0.00000 -0.00063 -0.00063 -0.00127 1.16587 D15 -0.87610 -0.00002 -0.00039 -0.00113 -0.00152 -0.87762 D16 -3.00054 0.00001 -0.00088 0.00008 -0.00080 -3.00134 D17 -3.06844 -0.00001 -0.00091 -0.00038 -0.00129 -3.06973 D18 1.17150 -0.00003 -0.00067 -0.00087 -0.00154 1.16997 D19 -0.95293 0.00000 -0.00116 0.00034 -0.00082 -0.95375 D20 -1.01660 -0.00002 0.00161 -0.00112 0.00049 -1.01611 D21 2.10690 0.00002 0.00253 0.00082 0.00335 2.11026 D22 1.08800 -0.00001 0.00160 -0.00066 0.00094 1.08894 D23 -2.07169 0.00004 0.00253 0.00128 0.00381 -2.06788 D24 -3.13669 -0.00003 0.00102 -0.00005 0.00097 -3.13572 D25 -0.01318 0.00002 0.00195 0.00189 0.00384 -0.00935 D26 0.01158 0.00002 -0.00057 0.00034 -0.00023 0.01135 D27 -3.12976 -0.00008 -0.00110 -0.00204 -0.00314 -3.13289 D28 3.13436 0.00007 0.00039 0.00236 0.00274 3.13710 D29 -0.00698 -0.00003 -0.00014 -0.00002 -0.00016 -0.00714 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.005943 0.001800 NO RMS Displacement 0.001818 0.001200 NO Predicted change in Energy=-9.416629D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269416 -2.366923 3.954537 2 1 0 1.334517 -1.416620 4.451678 3 1 0 1.103726 -3.222645 4.581098 4 6 0 1.390679 -2.475735 2.648114 5 1 0 1.320544 -3.445785 2.184913 6 6 0 1.621851 -1.323726 1.700746 7 1 0 2.532949 -1.505329 1.136962 8 1 0 1.752011 -0.401890 2.255315 9 6 0 0.448213 -1.155012 0.697615 10 1 0 0.277757 -2.105799 0.198720 11 1 0 0.726483 -0.432839 -0.061898 12 6 0 -0.816890 -0.707392 1.386688 13 1 0 -1.175446 -1.356347 2.165185 14 6 0 -1.467535 0.401764 1.104969 15 1 0 -1.136237 1.076126 0.336406 16 1 0 -2.361217 0.681646 1.629706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074460 0.000000 3 H 1.073449 1.825306 0.000000 4 C 1.316543 2.092301 2.092043 0.000000 5 H 2.073192 3.042356 2.416299 1.077252 0.000000 6 C 2.508394 2.767457 3.488664 1.509328 2.197348 7 H 3.205867 3.525826 4.105352 2.128390 2.516644 8 H 2.642273 2.455197 3.712977 2.141422 3.075129 9 C 3.570804 3.866130 4.448173 2.537124 2.867169 10 H 3.893293 4.436143 4.597261 2.715691 2.613031 11 H 4.490791 4.659389 5.429802 3.458142 3.805117 12 C 3.701426 3.811262 4.496611 3.097029 3.564348 13 H 3.193805 3.395820 3.809767 2.840994 3.255166 14 C 4.824579 4.728475 5.641914 4.339433 4.872709 15 H 5.543701 5.408685 6.443157 4.934067 5.468129 16 H 5.280161 5.101441 5.996668 5.008287 5.558714 6 7 8 9 10 6 C 0.000000 7 H 1.086707 0.000000 8 H 1.083638 1.754467 0.000000 9 C 1.553113 2.159136 2.166452 0.000000 10 H 2.162015 2.515303 3.050625 1.087173 0.000000 11 H 2.168474 2.418847 2.534195 1.084357 1.751591 12 C 2.534946 3.452605 2.728937 1.508533 2.136601 13 H 2.835778 3.851185 3.080441 2.197856 2.557433 14 C 3.588394 4.431918 3.512070 2.501916 3.186723 15 H 3.902276 4.557162 3.769445 2.760242 3.484678 16 H 4.459977 5.383170 4.299312 3.483534 4.096554 11 12 13 14 15 11 H 0.000000 12 C 2.134428 0.000000 13 H 3.070848 1.075064 0.000000 14 C 2.621423 1.316409 2.073723 0.000000 15 H 2.430092 2.094281 3.043501 1.074808 0.000000 16 H 3.692898 2.091275 2.417893 1.073476 1.824504 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.277240 -0.969027 0.133031 2 1 0 2.046034 -1.400747 1.089391 3 1 0 3.009223 -1.484998 -0.458805 4 6 0 1.697014 0.135334 -0.287695 5 1 0 1.955058 0.539191 -1.252466 6 6 0 0.659579 0.916045 0.481909 7 1 0 1.010052 1.935967 0.615548 8 1 0 0.515834 0.482279 1.464484 9 6 0 -0.702960 0.957817 -0.262339 10 1 0 -0.536705 1.325751 -1.271760 11 1 0 -1.362791 1.659031 0.236411 12 6 0 -1.352824 -0.402476 -0.316645 13 1 0 -0.773437 -1.174662 -0.789722 14 6 0 -2.538624 -0.683242 0.181332 15 1 0 -3.143724 0.062077 0.664620 16 1 0 -2.956099 -1.670593 0.124742 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0125175 1.9289821 1.6589267 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6506027794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000215 -0.000058 -0.000019 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661013 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038817 -0.000038783 -0.000101648 2 1 -0.000037408 0.000003173 0.000001311 3 1 -0.000009261 0.000007290 0.000009299 4 6 0.000051286 0.000051799 0.000081486 5 1 -0.000042228 0.000004454 -0.000002380 6 6 0.000046044 -0.000077225 0.000050765 7 1 0.000008164 0.000006924 -0.000003489 8 1 -0.000010625 0.000007065 -0.000026428 9 6 -0.000056937 0.000092882 0.000028445 10 1 -0.000000625 0.000000438 0.000021715 11 1 0.000013784 -0.000011284 -0.000016514 12 6 -0.000080900 0.000051599 -0.000128882 13 1 0.000022437 0.000016467 0.000037473 14 6 0.000024029 -0.000161167 -0.000004952 15 1 0.000016591 0.000018505 0.000031333 16 1 0.000016831 0.000027865 0.000022466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161167 RMS 0.000048276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135575 RMS 0.000027067 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -5.32D-07 DEPred=-9.42D-07 R= 5.65D-01 Trust test= 5.65D-01 RLast= 9.52D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00241 0.00307 0.01270 0.01577 Eigenvalues --- 0.02662 0.02680 0.02752 0.03734 0.04157 Eigenvalues --- 0.04564 0.05285 0.05366 0.09045 0.09583 Eigenvalues --- 0.12714 0.12944 0.14908 0.15966 0.15999 Eigenvalues --- 0.16005 0.16049 0.16094 0.20416 0.21882 Eigenvalues --- 0.22039 0.23271 0.27412 0.28581 0.30650 Eigenvalues --- 0.36594 0.37195 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37263 0.37394 0.37656 Eigenvalues --- 0.54002 0.66353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.17439612D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67125 0.29854 0.02551 0.00299 0.00172 Iteration 1 RMS(Cart)= 0.00126604 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03043 0.00000 0.00000 0.00001 0.00001 2.03045 R2 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R3 2.48791 -0.00009 -0.00016 0.00006 -0.00010 2.48781 R4 2.03571 0.00000 0.00000 0.00002 0.00002 2.03573 R5 2.85222 -0.00003 0.00004 -0.00019 -0.00015 2.85207 R6 2.05358 0.00001 0.00005 -0.00003 0.00002 2.05360 R7 2.04778 -0.00001 0.00002 -0.00002 0.00000 2.04778 R8 2.93496 0.00004 -0.00031 0.00055 0.00024 2.93520 R9 2.05446 -0.00001 0.00009 -0.00010 -0.00002 2.05444 R10 2.04914 0.00001 0.00003 -0.00001 0.00002 2.04916 R11 2.85071 -0.00003 0.00008 -0.00028 -0.00020 2.85051 R12 2.03158 0.00001 0.00004 -0.00002 0.00002 2.03160 R13 2.48765 -0.00014 -0.00022 0.00009 -0.00013 2.48752 R14 2.03109 -0.00001 0.00001 -0.00001 -0.00001 2.03109 R15 2.02858 0.00000 0.00000 0.00001 0.00002 2.02859 A1 2.03123 -0.00001 -0.00002 -0.00010 -0.00013 2.03111 A2 2.12545 0.00000 0.00002 0.00001 0.00003 2.12548 A3 2.12649 0.00001 0.00000 0.00010 0.00010 2.12659 A4 2.08875 -0.00002 -0.00011 0.00009 -0.00002 2.08873 A5 2.18203 0.00003 0.00011 0.00003 0.00014 2.18216 A6 2.01240 -0.00001 0.00000 -0.00012 -0.00012 2.01228 A7 1.90339 0.00001 0.00004 0.00005 0.00008 1.90348 A8 1.92460 0.00003 -0.00007 0.00021 0.00015 1.92475 A9 1.95258 -0.00003 0.00004 -0.00012 -0.00008 1.95250 A10 1.88279 0.00000 -0.00008 0.00003 -0.00005 1.88275 A11 1.89296 0.00001 0.00011 -0.00003 0.00007 1.89304 A12 1.90593 -0.00002 -0.00004 -0.00013 -0.00017 1.90576 A13 1.89639 -0.00001 -0.00007 -0.00008 -0.00016 1.89623 A14 1.90797 0.00000 0.00011 0.00000 0.00011 1.90808 A15 1.95081 0.00001 0.00007 -0.00004 0.00003 1.95084 A16 1.87681 0.00000 -0.00012 0.00010 -0.00002 1.87679 A17 1.91519 -0.00001 -0.00018 0.00002 -0.00016 1.91503 A18 1.91510 0.00002 0.00018 0.00001 0.00019 1.91529 A19 2.01680 -0.00001 0.00000 -0.00017 -0.00017 2.01662 A20 2.17336 0.00003 0.00014 0.00000 0.00014 2.17350 A21 2.09293 -0.00001 -0.00015 0.00016 0.00002 2.09295 A22 2.12860 0.00000 0.00001 0.00004 0.00004 2.12864 A23 2.12533 0.00001 -0.00001 0.00009 0.00009 2.12541 A24 2.02926 -0.00001 0.00000 -0.00013 -0.00013 2.02913 D1 3.14066 0.00004 0.00081 0.00029 0.00111 -3.14141 D2 -0.00593 0.00002 0.00022 -0.00014 0.00008 -0.00586 D3 0.00296 0.00000 0.00041 -0.00013 0.00029 0.00325 D4 3.13955 -0.00002 -0.00019 -0.00056 -0.00075 3.13881 D5 2.14198 0.00002 0.00018 0.00132 0.00150 2.14347 D6 0.07760 0.00000 0.00029 0.00113 0.00142 0.07901 D7 -2.04721 0.00003 0.00036 0.00123 0.00159 -2.04562 D8 -1.00442 -0.00001 -0.00040 0.00090 0.00051 -1.00392 D9 -3.06880 -0.00002 -0.00029 0.00071 0.00043 -3.06838 D10 1.08957 0.00000 -0.00021 0.00082 0.00060 1.09017 D11 -0.93422 0.00000 0.00006 -0.00067 -0.00061 -0.93483 D12 -2.97771 0.00001 0.00018 -0.00074 -0.00056 -2.97827 D13 1.18176 -0.00002 -0.00017 -0.00073 -0.00090 1.18085 D14 1.16587 0.00001 0.00020 -0.00071 -0.00051 1.16536 D15 -0.87762 0.00001 0.00032 -0.00078 -0.00046 -0.87808 D16 -3.00134 -0.00001 -0.00003 -0.00077 -0.00080 -3.00214 D17 -3.06973 0.00000 0.00015 -0.00077 -0.00062 -3.07035 D18 1.16997 0.00001 0.00027 -0.00084 -0.00057 1.16940 D19 -0.95375 -0.00002 -0.00008 -0.00083 -0.00091 -0.95466 D20 -1.01611 0.00003 -0.00009 0.00065 0.00056 -1.01555 D21 2.11026 -0.00001 -0.00080 -0.00005 -0.00085 2.10941 D22 1.08894 0.00001 -0.00025 0.00053 0.00027 1.08921 D23 -2.06788 -0.00002 -0.00096 -0.00017 -0.00114 -2.06902 D24 -3.13572 0.00001 -0.00040 0.00066 0.00026 -3.13545 D25 -0.00935 -0.00002 -0.00111 -0.00004 -0.00115 -0.01049 D26 0.01135 -0.00002 -0.00001 0.00010 0.00009 0.01144 D27 -3.13289 0.00005 0.00077 0.00060 0.00136 -3.13153 D28 3.13710 -0.00005 -0.00075 -0.00063 -0.00138 3.13572 D29 -0.00714 0.00002 0.00003 -0.00013 -0.00011 -0.00725 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004500 0.001800 NO RMS Displacement 0.001266 0.001200 NO Predicted change in Energy=-2.256128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268286 -2.366095 3.954166 2 1 0 1.332136 -1.415527 4.450978 3 1 0 1.101861 -3.221515 4.580950 4 6 0 1.390986 -2.475399 2.647972 5 1 0 1.321050 -3.445607 2.185049 6 6 0 1.622338 -1.323845 1.700222 7 1 0 2.533321 -1.505808 1.136350 8 1 0 1.752740 -0.401756 2.254312 9 6 0 0.448412 -1.155180 0.697221 10 1 0 0.278122 -2.106006 0.198366 11 1 0 0.726375 -0.432951 -0.062368 12 6 0 -0.816668 -0.708201 1.386517 13 1 0 -1.174497 -1.357350 2.165201 14 6 0 -1.467282 0.401187 1.105969 15 1 0 -1.136022 1.076377 0.338120 16 1 0 -2.360339 0.681173 1.631730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073452 1.825244 0.000000 4 C 1.316490 2.092277 2.092053 0.000000 5 H 2.073138 3.042332 2.416319 1.077261 0.000000 6 C 2.508366 2.767540 3.488644 1.509248 2.197204 7 H 3.206320 3.526720 4.105849 2.128388 2.516384 8 H 2.642505 2.455602 3.713211 2.141456 3.075091 9 C 3.570182 3.865156 4.447480 2.537095 2.867261 10 H 3.892827 4.435359 4.596732 2.715784 2.613262 11 H 4.490351 4.658614 5.429316 3.458214 3.805341 12 C 3.699793 3.809014 4.494652 3.096448 3.563830 13 H 3.191419 3.392841 3.806936 2.839860 3.254070 14 C 4.822179 4.725069 5.639145 4.338458 4.872067 15 H 5.541399 5.405274 6.440621 4.933184 5.467787 16 H 5.276976 5.096928 5.992971 5.006909 5.557797 6 7 8 9 10 6 C 0.000000 7 H 1.086716 0.000000 8 H 1.083637 1.754445 0.000000 9 C 1.553242 2.159310 2.166437 0.000000 10 H 2.162004 2.515149 3.050554 1.087164 0.000000 11 H 2.168678 2.419297 2.534048 1.084368 1.751578 12 C 2.534990 3.452707 2.729255 1.508425 2.136381 13 H 2.835422 3.850778 3.080556 2.197652 2.557153 14 C 3.588123 4.431972 3.511688 2.501847 3.186879 15 H 3.901915 4.557294 3.768503 2.760296 3.485240 16 H 4.459429 5.382954 4.298577 3.483473 4.096874 11 12 13 14 15 11 H 0.000000 12 C 2.134481 0.000000 13 H 3.070813 1.075075 0.000000 14 C 2.621627 1.316339 2.073680 0.000000 15 H 2.430429 2.094240 3.043474 1.074806 0.000000 16 H 3.693108 2.091270 2.417930 1.073484 1.824436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275771 -0.969802 0.132988 2 1 0 2.043447 -1.402092 1.088829 3 1 0 3.007195 -1.486464 -0.458939 4 6 0 1.696920 0.135387 -0.287290 5 1 0 1.955347 0.539191 -1.251992 6 6 0 0.659731 0.916602 0.481977 7 1 0 1.010387 1.936515 0.615286 8 1 0 0.515706 0.483299 1.464715 9 6 0 -0.702894 0.958261 -0.262385 10 1 0 -0.536480 1.326307 -1.271728 11 1 0 -1.362913 1.659373 0.236284 12 6 0 -1.352381 -0.402073 -0.317195 13 1 0 -0.772416 -1.173966 -0.790066 14 6 0 -2.537669 -0.683672 0.181345 15 1 0 -3.142797 0.061022 0.665554 16 1 0 -2.954350 -1.671404 0.125414 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0065973 1.9303982 1.6596653 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6651444922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000019 0.000045 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661203 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010954 -0.000006604 -0.000020721 2 1 0.000003116 0.000000372 -0.000002925 3 1 0.000008939 -0.000001764 -0.000001140 4 6 -0.000014727 -0.000000654 0.000013356 5 1 -0.000000220 -0.000000614 0.000009064 6 6 0.000028369 0.000002333 0.000011738 7 1 -0.000009869 0.000009169 -0.000009777 8 1 -0.000008560 0.000000120 -0.000007718 9 6 -0.000014166 0.000005788 -0.000022070 10 1 0.000011039 -0.000009053 0.000002268 11 1 0.000017368 -0.000010545 0.000002098 12 6 -0.000007823 0.000051834 0.000019239 13 1 -0.000016514 0.000001900 -0.000005933 14 6 0.000016004 -0.000032182 0.000019337 15 1 0.000001121 -0.000003967 -0.000003063 16 1 -0.000003123 -0.000006130 -0.000003754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051834 RMS 0.000013740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045221 RMS 0.000009389 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.90D-07 DEPred=-2.26D-07 R= 8.44D-01 Trust test= 8.44D-01 RLast= 4.65D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00237 0.00348 0.01268 0.01661 Eigenvalues --- 0.02659 0.02695 0.02757 0.03884 0.04307 Eigenvalues --- 0.04735 0.05303 0.05373 0.08725 0.09225 Eigenvalues --- 0.12742 0.12976 0.15100 0.15975 0.15997 Eigenvalues --- 0.16004 0.16044 0.16324 0.20381 0.21772 Eigenvalues --- 0.22044 0.22868 0.28172 0.28859 0.31041 Eigenvalues --- 0.36565 0.37216 0.37226 0.37230 0.37230 Eigenvalues --- 0.37231 0.37248 0.37266 0.37425 0.37642 Eigenvalues --- 0.53990 0.65847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.30890726D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.73094 0.17726 0.08620 0.00667 -0.00107 Iteration 1 RMS(Cart)= 0.00037736 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 -0.00001 0.00000 0.00000 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48781 -0.00003 -0.00002 -0.00001 -0.00003 2.48777 R4 2.03573 0.00000 -0.00001 0.00000 -0.00001 2.03572 R5 2.85207 0.00001 0.00006 -0.00004 0.00001 2.85208 R6 2.05360 0.00000 0.00001 -0.00002 -0.00001 2.05358 R7 2.04778 0.00000 0.00000 -0.00002 -0.00002 2.04776 R8 2.93520 -0.00001 -0.00014 0.00014 0.00000 2.93520 R9 2.05444 0.00001 0.00003 -0.00002 0.00000 2.05444 R10 2.04916 0.00000 0.00000 -0.00001 -0.00001 2.04915 R11 2.85051 0.00002 0.00007 -0.00003 0.00004 2.85055 R12 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R13 2.48752 -0.00005 -0.00003 -0.00004 -0.00007 2.48745 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03111 0.00000 0.00004 -0.00003 0.00001 2.03112 A2 2.12548 0.00000 -0.00001 -0.00001 -0.00001 2.12547 A3 2.12659 0.00000 -0.00003 0.00003 0.00000 2.12659 A4 2.08873 -0.00001 -0.00003 -0.00002 -0.00005 2.08868 A5 2.18216 0.00000 -0.00001 0.00002 0.00001 2.18218 A6 2.01228 0.00001 0.00004 0.00000 0.00004 2.01231 A7 1.90348 0.00001 -0.00001 0.00009 0.00008 1.90356 A8 1.92475 0.00001 -0.00006 0.00015 0.00008 1.92483 A9 1.95250 -0.00001 0.00003 -0.00008 -0.00005 1.95245 A10 1.88275 0.00000 0.00000 0.00002 0.00003 1.88277 A11 1.89304 -0.00001 0.00002 -0.00008 -0.00006 1.89297 A12 1.90576 0.00000 0.00003 -0.00010 -0.00007 1.90569 A13 1.89623 -0.00001 0.00002 -0.00011 -0.00009 1.89614 A14 1.90808 -0.00001 0.00001 -0.00008 -0.00008 1.90800 A15 1.95084 0.00000 -0.00001 -0.00001 -0.00002 1.95081 A16 1.87679 0.00000 -0.00002 0.00002 0.00000 1.87679 A17 1.91503 0.00001 0.00001 0.00006 0.00006 1.91509 A18 1.91529 0.00001 0.00000 0.00013 0.00013 1.91542 A19 2.01662 0.00001 0.00006 -0.00001 0.00005 2.01667 A20 2.17350 0.00000 -0.00001 0.00003 0.00002 2.17352 A21 2.09295 -0.00002 -0.00005 -0.00002 -0.00007 2.09288 A22 2.12864 0.00000 -0.00002 0.00000 -0.00002 2.12863 A23 2.12541 0.00000 -0.00003 0.00003 0.00000 2.12541 A24 2.02913 0.00000 0.00005 -0.00003 0.00002 2.02915 D1 -3.14141 0.00000 -0.00007 0.00004 -0.00002 -3.14144 D2 -0.00586 0.00000 0.00004 0.00000 0.00004 -0.00582 D3 0.00325 0.00001 0.00004 0.00011 0.00016 0.00340 D4 3.13881 0.00001 0.00015 0.00007 0.00022 3.13902 D5 2.14347 0.00001 -0.00029 0.00042 0.00013 2.14360 D6 0.07901 -0.00001 -0.00025 0.00024 0.00000 0.07901 D7 -2.04562 0.00000 -0.00026 0.00032 0.00007 -2.04555 D8 -1.00392 0.00001 -0.00019 0.00038 0.00019 -1.00373 D9 -3.06838 0.00000 -0.00015 0.00020 0.00006 -3.06832 D10 1.09017 0.00000 -0.00015 0.00028 0.00013 1.09030 D11 -0.93483 0.00000 0.00018 0.00038 0.00057 -0.93427 D12 -2.97827 0.00001 0.00019 0.00047 0.00066 -2.97761 D13 1.18085 0.00000 0.00019 0.00037 0.00057 1.18142 D14 1.16536 0.00000 0.00020 0.00040 0.00059 1.16595 D15 -0.87808 0.00001 0.00020 0.00048 0.00068 -0.87739 D16 -3.00214 0.00000 0.00021 0.00038 0.00059 -3.00154 D17 -3.07035 -0.00001 0.00022 0.00032 0.00055 -3.06980 D18 1.16940 0.00000 0.00023 0.00041 0.00064 1.17003 D19 -0.95466 0.00000 0.00024 0.00031 0.00055 -0.95411 D20 -1.01555 -0.00001 -0.00044 -0.00012 -0.00056 -1.01612 D21 2.10941 0.00000 -0.00029 0.00005 -0.00025 2.10916 D22 1.08921 -0.00001 -0.00042 -0.00023 -0.00065 1.08856 D23 -2.06902 0.00000 -0.00027 -0.00006 -0.00033 -2.06935 D24 -3.13545 0.00000 -0.00044 -0.00009 -0.00053 -3.13599 D25 -0.01049 0.00001 -0.00029 0.00008 -0.00022 -0.01071 D26 0.01144 0.00000 0.00002 -0.00016 -0.00014 0.01130 D27 -3.13153 -0.00001 -0.00011 -0.00014 -0.00025 -3.13178 D28 3.13572 0.00001 0.00018 0.00001 0.00019 3.13591 D29 -0.00725 0.00000 0.00004 0.00004 0.00008 -0.00717 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001071 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-2.426853D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5092 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.374 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7813 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8445 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6754 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0288 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2949 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.0611 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.2799 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8701 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8735 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4629 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.192 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.646 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.325 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7747 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5319 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7231 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7381 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.544 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5321 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9171 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9623 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7772 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2605 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9897 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3355 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1861 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8403 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.812 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 4.5272 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.2055 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.5203 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -175.8051 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4622 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -53.562 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -170.6423 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.658 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.7702 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -50.3101 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -172.0098 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -175.9182 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0015 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -54.6982 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.1869 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8601 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 62.407 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -118.5459 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -179.6483 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -0.6013 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6554 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.4235 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6634 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4155 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268286 -2.366095 3.954166 2 1 0 1.332136 -1.415527 4.450978 3 1 0 1.101861 -3.221515 4.580950 4 6 0 1.390986 -2.475399 2.647972 5 1 0 1.321050 -3.445607 2.185049 6 6 0 1.622338 -1.323845 1.700222 7 1 0 2.533321 -1.505808 1.136350 8 1 0 1.752740 -0.401756 2.254312 9 6 0 0.448412 -1.155180 0.697221 10 1 0 0.278122 -2.106006 0.198366 11 1 0 0.726375 -0.432951 -0.062368 12 6 0 -0.816668 -0.708201 1.386517 13 1 0 -1.174497 -1.357350 2.165201 14 6 0 -1.467282 0.401187 1.105969 15 1 0 -1.136022 1.076377 0.338120 16 1 0 -2.360339 0.681173 1.631730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073452 1.825244 0.000000 4 C 1.316490 2.092277 2.092053 0.000000 5 H 2.073138 3.042332 2.416319 1.077261 0.000000 6 C 2.508366 2.767540 3.488644 1.509248 2.197204 7 H 3.206320 3.526720 4.105849 2.128388 2.516384 8 H 2.642505 2.455602 3.713211 2.141456 3.075091 9 C 3.570182 3.865156 4.447480 2.537095 2.867261 10 H 3.892827 4.435359 4.596732 2.715784 2.613262 11 H 4.490351 4.658614 5.429316 3.458214 3.805341 12 C 3.699793 3.809014 4.494652 3.096448 3.563830 13 H 3.191419 3.392841 3.806936 2.839860 3.254070 14 C 4.822179 4.725069 5.639145 4.338458 4.872067 15 H 5.541399 5.405274 6.440621 4.933184 5.467787 16 H 5.276976 5.096928 5.992971 5.006909 5.557797 6 7 8 9 10 6 C 0.000000 7 H 1.086716 0.000000 8 H 1.083637 1.754445 0.000000 9 C 1.553242 2.159310 2.166437 0.000000 10 H 2.162004 2.515149 3.050554 1.087164 0.000000 11 H 2.168678 2.419297 2.534048 1.084368 1.751578 12 C 2.534990 3.452707 2.729255 1.508425 2.136381 13 H 2.835422 3.850778 3.080556 2.197652 2.557153 14 C 3.588123 4.431972 3.511688 2.501847 3.186879 15 H 3.901915 4.557294 3.768503 2.760296 3.485240 16 H 4.459429 5.382954 4.298577 3.483473 4.096874 11 12 13 14 15 11 H 0.000000 12 C 2.134481 0.000000 13 H 3.070813 1.075075 0.000000 14 C 2.621627 1.316339 2.073680 0.000000 15 H 2.430429 2.094240 3.043474 1.074806 0.000000 16 H 3.693108 2.091270 2.417930 1.073484 1.824436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275771 -0.969802 0.132988 2 1 0 2.043447 -1.402092 1.088829 3 1 0 3.007195 -1.486464 -0.458939 4 6 0 1.696920 0.135387 -0.287290 5 1 0 1.955347 0.539191 -1.251992 6 6 0 0.659731 0.916602 0.481977 7 1 0 1.010387 1.936515 0.615286 8 1 0 0.515706 0.483299 1.464715 9 6 0 -0.702894 0.958261 -0.262385 10 1 0 -0.536480 1.326307 -1.271728 11 1 0 -1.362913 1.659373 0.236284 12 6 0 -1.352381 -0.402073 -0.317195 13 1 0 -0.772416 -1.173966 -0.790066 14 6 0 -2.537669 -0.683672 0.181345 15 1 0 -3.142797 0.061022 0.665554 16 1 0 -2.954350 -1.671404 0.125414 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0065973 1.9303982 1.6596653 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86555 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54806 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19628 0.29151 0.30098 0.30628 Alpha virt. eigenvalues -- 0.30958 0.33291 0.35810 0.36381 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50520 0.52542 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86675 0.87435 0.94275 Alpha virt. eigenvalues -- 0.95008 0.96970 1.01304 1.02701 1.04077 Alpha virt. eigenvalues -- 1.08679 1.10366 1.11573 1.11995 1.14073 Alpha virt. eigenvalues -- 1.17228 1.19478 1.29575 1.31551 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38377 1.40008 1.40321 1.43618 Alpha virt. eigenvalues -- 1.44692 1.53721 1.59668 1.63884 1.66025 Alpha virt. eigenvalues -- 1.73920 1.77058 2.01320 2.08160 2.32997 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195641 0.399407 0.395990 0.541984 -0.041050 -0.078902 2 H 0.399407 0.464951 -0.021371 -0.054376 0.002298 -0.001786 3 H 0.395990 -0.021371 0.466345 -0.051576 -0.002095 0.002579 4 C 0.541984 -0.054376 -0.051576 5.288905 0.397754 0.270157 5 H -0.041050 0.002298 -0.002095 0.397754 0.460403 -0.040636 6 C -0.078902 -0.001786 0.002579 0.270157 -0.040636 5.455907 7 H 0.001061 0.000055 -0.000063 -0.048705 -0.000655 0.386850 8 H 0.001849 0.002248 0.000054 -0.048861 0.002209 0.388731 9 C 0.000613 0.000001 -0.000071 -0.091460 0.000040 0.248886 10 H 0.000180 0.000006 0.000000 -0.001451 0.001977 -0.048709 11 H -0.000048 0.000000 0.000001 0.003524 -0.000037 -0.037498 12 C 0.000108 0.000066 0.000002 -0.000181 0.000154 -0.090459 13 H 0.001676 0.000050 0.000035 0.004264 0.000078 -0.001730 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000542 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001061 0.001849 0.000613 0.000180 -0.000048 0.000108 2 H 0.000055 0.002248 0.000001 0.000006 0.000000 0.000066 3 H -0.000063 0.000054 -0.000071 0.000000 0.000001 0.000002 4 C -0.048705 -0.048861 -0.091460 -0.001451 0.003524 -0.000181 5 H -0.000655 0.002209 0.000040 0.001977 -0.000037 0.000154 6 C 0.386850 0.388731 0.248886 -0.048709 -0.037498 -0.090459 7 H 0.503834 -0.021923 -0.044828 -0.000460 -0.002190 0.004085 8 H -0.021923 0.489427 -0.041337 0.003157 -0.000747 -0.000311 9 C -0.044828 -0.041337 5.462605 0.383742 0.393965 0.265638 10 H -0.000460 0.003157 0.383742 0.514264 -0.023283 -0.048383 11 H -0.002190 -0.000747 0.393965 -0.023283 0.491673 -0.050624 12 C 0.004085 -0.000311 0.265638 -0.048383 -0.050624 5.290741 13 H 0.000020 0.000339 -0.039540 -0.000047 0.002173 0.394978 14 C -0.000026 0.000862 -0.080364 0.000664 0.001972 0.544589 15 H -0.000001 0.000046 -0.001840 0.000083 0.002397 -0.054816 16 H 0.000001 -0.000011 0.002671 -0.000066 0.000058 -0.051769 13 14 15 16 1 C 0.001676 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004264 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001730 0.000542 0.000012 -0.000070 7 H 0.000020 -0.000026 -0.000001 0.000001 8 H 0.000339 0.000862 0.000046 -0.000011 9 C -0.039540 -0.080364 -0.001840 0.002671 10 H -0.000047 0.000664 0.000083 -0.000066 11 H 0.002173 0.001972 0.002397 0.000058 12 C 0.394978 0.544589 -0.054816 -0.051769 13 H 0.441864 -0.038957 0.002188 -0.001940 14 C -0.038957 5.195715 0.399795 0.396773 15 H 0.002188 0.399795 0.472548 -0.021974 16 H -0.001940 0.396773 -0.021974 0.467847 Mulliken charges: 1 1 C -0.418563 2 H 0.208448 3 H 0.210169 4 C -0.210176 5 H 0.219561 6 C -0.453873 7 H 0.222945 8 H 0.224268 9 C -0.458722 10 H 0.218326 11 H 0.218666 12 C -0.203819 13 H 0.234548 14 C -0.421822 15 H 0.201564 16 H 0.208479 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000054 4 C 0.009385 6 C -0.006660 9 C -0.021729 12 C 0.030729 14 C -0.011779 Electronic spatial extent (au): = 772.0035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1589 Y= 0.2967 Z= -0.0515 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0504 YY= -37.4382 ZZ= -39.2181 XY= -0.8906 XZ= -2.1012 YZ= -0.1635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1482 YY= 1.4641 ZZ= -0.3159 XY= -0.8906 XZ= -2.1012 YZ= -0.1635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7550 YYY= -0.4757 ZZZ= -0.0846 XYY= -0.1288 XXY= -4.9254 XXZ= 1.0567 XZZ= 4.0074 YZZ= 0.8154 YYZ= 0.1320 XYZ= -1.8074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7896 YYYY= -212.9316 ZZZZ= -89.9983 XXXY= -11.2233 XXXZ= -30.2837 YYYX= 2.8061 YYYZ= 1.4211 ZZZX= -2.5788 ZZZY= -2.9708 XXYY= -148.5205 XXZZ= -145.8566 YYZZ= -50.9656 XXYZ= 1.2986 YYXZ= 0.0190 ZZXY= -3.3566 N-N= 2.176651444922D+02 E-N=-9.735468985457D+02 KE= 2.312808971434D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|HJW13|09-Nov-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,1.2682863683,-2.366095432,3.9541657693|H,1.332135696 5,-1.4155265986,4.4509776932|H,1.1018608221,-3.22151519,4.5809496134|C ,1.3909861075,-2.4753992167,2.6479717899|H,1.3210501396,-3.4456071493, 2.1850493876|C,1.6223378131,-1.3238453734,1.7002219208|H,2.5333210312, -1.5058082425,1.1363502765|H,1.7527404847,-0.401755684,2.2543115839|C, 0.448412189,-1.1551803035,0.6972212669|H,0.2781223886,-2.1060060458,0. 1983660861|H,0.7263754763,-0.4329510487,-0.0623675605|C,-0.8166677309, -0.7082012311,1.3865168021|H,-1.1744974352,-1.3573498831,2.165201149|C ,-1.4672821683,0.401186656,1.1059685767|H,-1.1360220204,1.0763767983,0 .3381196059|H,-2.3603391121,0.6811728344,1.631730109||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6926612|RMSD=3.038e-009|RMSF=1.374e-005|Dip ole=0.1003494,-0.0625863,-0.0629357|Quadrupole=-1.4762226,0.9809474,0. 4952752,0.0226086,-1.4409692,-0.3281267|PG=C01 [X(C6H10)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 14:30:53 2015.